Entering Link 1 = C:\G03W\l1.exe PID= 752. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 24-Mar-2011 ****************************************** %chk=H:\Comp Lab module3\react gauche_optimisation(gauche4).chk --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- react gauche_optimisationgauche4 -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.93121 0.12826 -0.23524 H -3.38232 1.10058 -0.22794 H -3.59944 -0.70613 -0.13574 C -0.5742 1.0221 -0.5125 H -1.0761 1.9853 -0.4545 H -0.1625 0.9584 -1.5159 C 0.5743 1.0221 0.5125 H 0.1625 0.9584 1.5159 H 1.0762 1.9852 0.4545 C 1.6316 -0.0488 0.3396 H 1.36052 -1.00354 0.7582 C 2.80945 0.08326 -0.23193 H 3.30857 1.02844 -0.31311 H 3.31712 -0.76031 -0.6599 C -1.6316 -0.0488 -0.3396 H -1.24013 -1.05214 -0.32242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0719 estimate D2E/DX2 ! ! R2 R(1,3) 1.0736 estimate D2E/DX2 ! ! R3 R(1,15) 1.3158 estimate D2E/DX2 ! ! R4 R(4,5) 1.0877 estimate D2E/DX2 ! ! R5 R(4,6) 1.0864 estimate D2E/DX2 ! ! R6 R(4,7) 1.5394 estimate D2E/DX2 ! ! R7 R(4,15) 1.5149 estimate D2E/DX2 ! ! R8 R(7,8) 1.0865 estimate D2E/DX2 ! ! R9 R(7,9) 1.0876 estimate D2E/DX2 ! ! R10 R(7,10) 1.5148 estimate D2E/DX2 ! ! R11 R(10,11) 1.0771 estimate D2E/DX2 ! ! R12 R(10,12) 1.3158 estimate D2E/DX2 ! ! R13 R(12,13) 1.072 estimate D2E/DX2 ! ! R14 R(12,14) 1.0735 estimate D2E/DX2 ! ! R15 R(15,16) 1.0771 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2573 estimate D2E/DX2 ! ! A2 A(2,1,15) 122.5677 estimate D2E/DX2 ! ! A3 A(3,1,15) 121.1676 estimate D2E/DX2 ! ! A4 A(5,4,6) 106.0235 estimate D2E/DX2 ! ! A5 A(5,4,7) 107.9851 estimate D2E/DX2 ! ! A6 A(5,4,15) 107.3283 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4045 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.176 estimate D2E/DX2 ! ! A9 A(7,4,15) 116.4092 estimate D2E/DX2 ! ! A10 A(4,7,8) 109.3997 estimate D2E/DX2 ! ! A11 A(4,7,9) 107.9866 estimate D2E/DX2 ! ! A12 A(4,7,10) 116.4074 estimate D2E/DX2 ! ! A13 A(8,7,9) 106.0265 estimate D2E/DX2 ! ! A14 A(8,7,10) 109.1786 estimate D2E/DX2 ! ! A15 A(9,7,10) 107.3285 estimate D2E/DX2 ! ! A16 A(7,10,11) 113.9916 estimate D2E/DX2 ! ! A17 A(7,10,12) 127.1149 estimate D2E/DX2 ! ! A18 A(11,10,12) 118.8836 estimate D2E/DX2 ! ! A19 A(10,12,13) 122.5596 estimate D2E/DX2 ! ! A20 A(10,12,14) 121.1713 estimate D2E/DX2 ! ! A21 A(13,12,14) 116.2618 estimate D2E/DX2 ! ! A22 A(1,15,4) 127.1115 estimate D2E/DX2 ! ! A23 A(1,15,16) 118.8851 estimate D2E/DX2 ! ! A24 A(4,15,16) 113.9935 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -2.3346 estimate D2E/DX2 ! ! D2 D(2,1,15,16) 178.8839 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 178.6878 estimate D2E/DX2 ! ! D4 D(3,1,15,16) -0.0937 estimate D2E/DX2 ! ! D5 D(5,4,7,8) 72.1642 estimate D2E/DX2 ! ! D6 D(5,4,7,9) -42.8011 estimate D2E/DX2 ! ! D7 D(5,4,7,10) -163.5218 estimate D2E/DX2 ! ! D8 D(6,4,7,8) -172.8723 estimate D2E/DX2 ! ! D9 D(6,4,7,9) 72.1624 estimate D2E/DX2 ! ! D10 D(6,4,7,10) -48.5583 estimate D2E/DX2 ! ! D11 D(15,4,7,8) -48.5563 estimate D2E/DX2 ! ! D12 D(15,4,7,9) -163.5216 estimate D2E/DX2 ! ! D13 D(15,4,7,10) 75.7577 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 4.5272 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -176.6406 estimate D2E/DX2 ! ! D16 D(6,4,15,1) -109.97 estimate D2E/DX2 ! ! D17 D(6,4,15,16) 68.8622 estimate D2E/DX2 ! ! D18 D(7,4,15,1) 125.597 estimate D2E/DX2 ! ! D19 D(7,4,15,16) -55.5708 estimate D2E/DX2 ! ! D20 D(4,7,10,11) -82.2861 estimate D2E/DX2 ! ! D21 D(4,7,10,12) 98.8808 estimate D2E/DX2 ! ! D22 D(8,7,10,11) 42.1411 estimate D2E/DX2 ! ! D23 D(8,7,10,12) -136.6921 estimate D2E/DX2 ! ! D24 D(9,7,10,11) 156.6432 estimate D2E/DX2 ! ! D25 D(9,7,10,12) -22.19 estimate D2E/DX2 ! ! D26 D(7,10,12,13) 23.9012 estimate D2E/DX2 ! ! D27 D(7,10,12,14) -155.0775 estimate D2E/DX2 ! ! D28 D(11,10,12,13) -154.8813 estimate D2E/DX2 ! ! D29 D(11,10,12,14) 26.14 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.931207 0.128262 -0.235240 2 1 0 -3.382317 1.100581 -0.227938 3 1 0 -3.599445 -0.706129 -0.135735 4 6 0 -0.574200 1.022100 -0.512500 5 1 0 -1.076100 1.985300 -0.454500 6 1 0 -0.162500 0.958400 -1.515900 7 6 0 0.574300 1.022100 0.512500 8 1 0 0.162500 0.958400 1.515900 9 1 0 1.076200 1.985200 0.454500 10 6 0 1.631600 -0.048800 0.339600 11 1 0 1.360516 -1.003536 0.758205 12 6 0 2.809447 0.083256 -0.231932 13 1 0 3.308569 1.028441 -0.313114 14 1 0 3.317116 -0.760309 -0.659903 15 6 0 -1.631600 -0.048800 -0.339600 16 1 0 -1.240134 -1.052143 -0.322423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071895 0.000000 3 H 1.073616 1.822045 0.000000 4 C 2.536001 2.823589 3.504402 0.000000 5 H 2.634025 2.480463 3.703062 1.087668 0.000000 6 H 3.161480 3.470776 4.060554 1.086447 1.736594 7 C 3.694136 4.026069 4.563675 1.539376 2.141650 8 H 3.650568 3.953090 4.432921 2.158979 2.543842 9 H 4.470265 4.596373 5.427088 2.141605 2.336381 10 C 4.602282 5.175185 5.293567 2.595853 3.478476 11 H 4.548273 5.281501 5.048642 3.075877 4.042387 12 C 5.740831 6.274784 6.458039 3.522671 4.331834 13 H 6.304854 6.691817 7.124664 3.887890 4.490088 14 H 6.325460 6.966485 6.936606 4.282646 5.184680 15 C 1.315759 2.097274 2.084719 1.514865 2.111716 16 H 2.064143 3.038437 2.391845 2.186797 3.044735 6 7 8 9 10 6 H 0.000000 7 C 2.159013 0.000000 8 H 3.049170 1.086484 0.000000 9 H 2.543850 1.087580 1.736587 0.000000 10 C 2.770582 1.514795 2.134570 2.111594 0.000000 11 H 3.367539 2.186711 2.420441 3.017551 1.077143 12 C 3.353642 2.536038 3.290459 2.663217 1.315831 13 H 3.674223 2.856204 3.639773 2.547173 2.097310 14 H 3.974220 3.474846 4.199962 3.715026 2.084758 15 C 2.134570 2.595938 2.770582 3.478496 3.333135 16 H 2.574483 2.879540 3.064163 3.898008 3.113170 11 12 13 14 15 11 H 0.000000 12 C 2.064192 0.000000 13 H 3.011904 1.071956 0.000000 14 H 2.428677 1.073540 1.822077 0.000000 15 C 3.327079 4.444314 5.056324 5.009854 0.000000 16 H 2.816647 4.206712 5.001961 4.579038 1.077143 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.912922 -0.262104 0.049514 2 1 0 -3.367317 0.708182 0.017424 3 1 0 -3.569446 -1.087648 0.249775 4 6 0 -0.582691 0.610779 -0.439768 5 1 0 -1.084498 1.575515 -0.417505 6 1 0 -0.235454 0.476841 -1.460480 7 6 0 0.628768 0.683185 0.507229 8 1 0 0.282044 0.690039 1.536882 9 1 0 1.121319 1.639985 0.349888 10 6 0 1.678037 -0.396885 0.342650 11 1 0 1.438764 -1.319923 0.843636 12 6 0 2.816429 -0.304956 -0.310820 13 1 0 3.304817 0.632343 -0.489805 14 1 0 3.299848 -1.176355 -0.710143 15 6 0 -1.621769 -0.445653 -0.124993 16 1 0 -1.225188 -1.445183 -0.062549 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4580889 1.4945065 1.4308322 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7604629745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.673580123 A.U. after 12 cycles Convg = 0.4888D-08 -V/T = 2.0017 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17406 -11.17292 -11.17050 -11.16921 -11.15936 Alpha occ. eigenvalues -- -11.15807 -1.09673 -1.05238 -0.98059 -0.87049 Alpha occ. eigenvalues -- -0.77223 -0.73932 -0.65284 -0.64065 -0.61092 Alpha occ. eigenvalues -- -0.57654 -0.56007 -0.53537 -0.50793 -0.47911 Alpha occ. eigenvalues -- -0.45517 -0.36648 -0.34642 Alpha virt. eigenvalues -- 0.16844 0.19182 0.28552 0.29277 0.30993 Alpha virt. eigenvalues -- 0.32527 0.33249 0.33992 0.34845 0.38167 Alpha virt. eigenvalues -- 0.38504 0.39985 0.45534 0.50858 0.52154 Alpha virt. eigenvalues -- 0.58546 0.61298 0.84263 0.89824 0.95179 Alpha virt. eigenvalues -- 0.95516 0.98534 1.00886 1.02254 1.03442 Alpha virt. eigenvalues -- 1.07835 1.10436 1.11784 1.12024 1.13985 Alpha virt. eigenvalues -- 1.17613 1.20362 1.28887 1.31482 1.32868 Alpha virt. eigenvalues -- 1.34880 1.36858 1.37252 1.41492 1.42428 Alpha virt. eigenvalues -- 1.43949 1.45027 1.58993 1.62238 1.69513 Alpha virt. eigenvalues -- 1.71323 1.75292 1.98061 2.09117 2.29701 Alpha virt. eigenvalues -- 2.49983 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.190014 0.398006 0.397332 -0.070132 0.001620 0.000018 2 H 0.398006 0.468715 -0.021720 -0.001408 0.002443 0.000073 3 H 0.397332 -0.021720 0.465472 0.002489 0.000050 -0.000064 4 C -0.070132 -0.001408 0.002489 5.442406 0.390235 0.379804 5 H 0.001620 0.002443 0.000050 0.390235 0.505414 -0.023677 6 H 0.000018 0.000073 -0.000064 0.379804 -0.023677 0.499687 7 C 0.000804 0.000002 -0.000058 0.253763 -0.041474 -0.048207 8 H 0.000512 0.000027 -0.000007 -0.047870 0.000136 0.003370 9 H -0.000030 -0.000002 0.000000 -0.043086 -0.003712 0.000211 10 C 0.000045 0.000001 0.000001 -0.075896 0.003453 0.000112 11 H 0.000018 0.000000 0.000000 -0.000494 -0.000029 0.000282 12 C 0.000000 0.000000 0.000000 -0.001646 0.000020 0.001925 13 H 0.000000 0.000000 0.000000 -0.000083 0.000000 0.000104 14 H 0.000000 0.000000 0.000000 -0.000057 0.000001 -0.000046 15 C 0.551381 -0.053595 -0.052531 0.266317 -0.056374 -0.046449 16 H -0.043802 0.002392 -0.002387 -0.043005 0.002605 0.000062 7 8 9 10 11 12 1 C 0.000804 0.000512 -0.000030 0.000045 0.000018 0.000000 2 H 0.000002 0.000027 -0.000002 0.000001 0.000000 0.000000 3 H -0.000058 -0.000007 0.000000 0.000001 0.000000 0.000000 4 C 0.253763 -0.047870 -0.043086 -0.075896 -0.000494 -0.001646 5 H -0.041474 0.000136 -0.003712 0.003453 -0.000029 0.000020 6 H -0.048207 0.003370 0.000211 0.000112 0.000282 0.001925 7 C 5.457343 0.377162 0.387992 0.266736 -0.046076 -0.076844 8 H 0.377162 0.512035 -0.022658 -0.045814 -0.000038 0.002326 9 H 0.387992 -0.022658 0.506787 -0.055678 0.002810 0.001943 10 C 0.266736 -0.045814 -0.055678 5.279265 0.395619 0.546607 11 H -0.046076 -0.000038 0.002810 0.395619 0.472849 -0.046356 12 C -0.076844 0.002326 0.001943 0.546607 -0.046356 5.209466 13 H -0.002164 0.000112 0.002536 -0.056224 0.002765 0.394702 14 H 0.002884 -0.000070 0.000013 -0.053439 -0.002920 0.393244 15 C -0.074686 -0.000611 0.003506 0.002816 0.000678 0.000098 16 H -0.001477 0.000471 -0.000021 0.001844 0.000399 0.000079 13 14 15 16 1 C 0.000000 0.000000 0.551381 -0.043802 2 H 0.000000 0.000000 -0.053595 0.002392 3 H 0.000000 0.000000 -0.052531 -0.002387 4 C -0.000083 -0.000057 0.266317 -0.043005 5 H 0.000000 0.000001 -0.056374 0.002605 6 H 0.000104 -0.000046 -0.046449 0.000062 7 C -0.002164 0.002884 -0.074686 -0.001477 8 H 0.000112 -0.000070 -0.000611 0.000471 9 H 0.002536 0.000013 0.003506 -0.000021 10 C -0.056224 -0.053439 0.002816 0.001844 11 H 0.002765 -0.002920 0.000678 0.000399 12 C 0.394702 0.393244 0.000098 0.000079 13 H 0.474835 -0.023653 0.000002 0.000001 14 H -0.023653 0.470339 0.000002 -0.000002 15 C 0.000002 0.000002 5.264385 0.397011 16 H 0.000001 -0.000002 0.397011 0.466186 Mulliken atomic charges: 1 1 C -0.425786 2 H 0.205065 3 H 0.211423 4 C -0.451338 5 H 0.219290 6 H 0.232795 7 C -0.455700 8 H 0.220918 9 H 0.219388 10 C -0.209448 11 H 0.220492 12 C -0.425564 13 H 0.207067 14 H 0.213703 15 C -0.201951 16 H 0.219644 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009297 2 H 0.000000 3 H 0.000000 4 C 0.000747 5 H 0.000000 6 H 0.000000 7 C -0.015394 8 H 0.000000 9 H 0.000000 10 C 0.011043 11 H 0.000000 12 C -0.004793 13 H 0.000000 14 H 0.000000 15 C 0.017693 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 870.2234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0366 Y= 0.1414 Z= -0.0038 Tot= 0.1461 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6786 YY= -36.9021 ZZ= -41.3153 XY= -0.1657 XZ= -1.6586 YZ= -0.5734 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2867 YY= 2.0632 ZZ= -2.3500 XY= -0.1657 XZ= -1.6586 YZ= -0.5734 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.0565 YYY= -0.9802 ZZZ= 0.3530 XYY= -0.1047 XXY= 0.9936 XXZ= -3.7665 XZZ= 2.2872 YZZ= 0.2312 YYZ= 0.3254 XYZ= 1.4269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -946.2427 YYYY= -131.3553 ZZZZ= -89.9040 XXXY= 4.4611 XXXZ= -33.1119 YYYX= -0.5623 YYYZ= -1.6925 ZZZX= -1.3115 ZZZY= -0.5225 XXYY= -170.0976 XXZZ= -196.5195 YYZZ= -38.9428 XXYZ= -0.1645 YYXZ= -2.7875 ZZXY= -2.5224 N-N= 2.137604629745D+02 E-N=-9.656445400182D+02 KE= 2.312711868021D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002293747 0.001463365 0.002040108 2 1 -0.000321896 0.002291240 -0.001147581 3 1 -0.000057936 0.000391763 -0.000074216 4 6 -0.012741080 0.005768314 -0.009721104 5 1 0.002371667 0.000384745 0.001145678 6 1 0.002034002 -0.002412097 0.000934702 7 6 0.019590424 0.012030014 0.025033060 8 1 -0.003170144 0.000061387 -0.001198002 9 1 -0.002421734 0.001347136 -0.002120770 10 6 -0.015571199 -0.008883718 0.003831521 11 1 -0.007043720 -0.007560257 -0.017663633 12 6 0.001609039 0.003185792 -0.003167193 13 1 -0.007120451 0.005683491 -0.016122473 14 1 0.009855851 -0.003360376 0.016734506 15 6 0.012133899 -0.009105821 0.002015158 16 1 -0.001440469 -0.001284978 -0.000519760 ------------------------------------------------------------------- Cartesian Forces: Max 0.025033060 RMS 0.008231633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020892965 RMS 0.005997061 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00245 0.00569 0.00570 0.01678 0.01678 Eigenvalues --- 0.03202 0.03203 0.03203 0.03204 0.03621 Eigenvalues --- 0.03622 0.05280 0.05281 0.09943 0.09944 Eigenvalues --- 0.13229 0.13229 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.28574 0.30867 0.30873 Eigenvalues --- 0.35084 0.35094 0.35222 0.35227 0.36342 Eigenvalues --- 0.36342 0.36777 0.36786 0.36984 0.36992 Eigenvalues --- 0.62982 0.630001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.52452865D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.05230163 RMS(Int)= 0.00149524 Iteration 2 RMS(Cart)= 0.00174676 RMS(Int)= 0.00012018 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00012014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02559 0.00221 0.00000 0.00275 0.00275 2.02834 R2 2.02884 -0.00028 0.00000 -0.00035 -0.00035 2.02849 R3 2.48642 -0.00127 0.00000 -0.00095 -0.00095 2.48547 R4 2.05539 -0.00069 0.00000 -0.00091 -0.00091 2.05449 R5 2.05309 0.00005 0.00000 0.00006 0.00006 2.05315 R6 2.90900 0.00036 0.00000 0.00057 0.00057 2.90957 R7 2.86268 -0.00412 0.00000 -0.00609 -0.00609 2.85659 R8 2.05316 0.00009 0.00000 0.00012 0.00012 2.05328 R9 2.05523 0.00019 0.00000 0.00025 0.00025 2.05547 R10 2.86255 -0.00315 0.00000 -0.00465 -0.00465 2.85789 R11 2.03551 0.00161 0.00000 0.00204 0.00204 2.03755 R12 2.48656 0.00555 0.00000 0.00418 0.00418 2.49074 R13 2.02570 0.00292 0.00000 0.00364 0.00364 2.02934 R14 2.02870 0.00063 0.00000 0.00079 0.00079 2.02949 R15 2.03551 0.00067 0.00000 0.00084 0.00084 2.03635 A1 2.02907 0.00033 0.00000 0.00091 0.00090 2.02998 A2 2.13921 -0.00124 0.00000 -0.00326 -0.00327 2.13594 A3 2.11477 0.00092 0.00000 0.00247 0.00246 2.11723 A4 1.85046 -0.00037 0.00000 0.00901 0.00894 1.85940 A5 1.88470 0.00174 0.00000 0.00396 0.00414 1.88884 A6 1.87323 0.00687 0.00000 0.02160 0.02163 1.89486 A7 1.90947 0.00253 0.00000 -0.00236 -0.00258 1.90689 A8 1.90548 0.00340 0.00000 0.00067 0.00034 1.90582 A9 2.03172 -0.01310 0.00000 -0.02898 -0.02907 2.00265 A10 1.90938 0.00341 0.00000 -0.00163 -0.00170 1.90768 A11 1.88472 0.00339 0.00000 0.00403 0.00429 1.88902 A12 2.03169 -0.02089 0.00000 -0.04509 -0.04516 1.98653 A13 1.85051 -0.00148 0.00000 0.00871 0.00844 1.85895 A14 1.90553 0.00804 0.00000 0.01458 0.01408 1.91961 A15 1.87324 0.00906 0.00000 0.02437 0.02424 1.89748 A16 1.98953 0.00709 0.00000 0.01539 0.01537 2.00490 A17 2.21857 -0.01090 0.00000 -0.02188 -0.02190 2.19667 A18 2.07491 0.00382 0.00000 0.00671 0.00668 2.08159 A19 2.13907 -0.00129 0.00000 -0.00339 -0.00342 2.13565 A20 2.11484 0.00171 0.00000 0.00460 0.00458 2.11942 A21 2.02915 -0.00040 0.00000 -0.00102 -0.00104 2.02811 A22 2.21852 -0.00973 0.00000 -0.01956 -0.01956 2.19895 A23 2.07494 0.00309 0.00000 0.00508 0.00508 2.08002 A24 1.98956 0.00664 0.00000 0.01451 0.01451 2.00408 D1 -0.04075 0.00103 0.00000 0.00918 0.00917 -0.03157 D2 3.12211 0.00084 0.00000 0.00692 0.00692 3.12903 D3 3.11869 0.00005 0.00000 0.00070 0.00070 3.11939 D4 -0.00163 -0.00015 0.00000 -0.00155 -0.00155 -0.00319 D5 1.25950 0.00070 0.00000 -0.00057 -0.00068 1.25882 D6 -0.74702 -0.00116 0.00000 -0.01218 -0.01211 -0.75913 D7 -2.85399 -0.00153 0.00000 -0.01672 -0.01664 -2.87063 D8 -3.01719 0.00252 0.00000 0.01099 0.01079 -3.00640 D9 1.25947 0.00066 0.00000 -0.00063 -0.00063 1.25884 D10 -0.84750 0.00029 0.00000 -0.00517 -0.00517 -0.85267 D11 -0.84747 -0.00079 0.00000 -0.01228 -0.01236 -0.85982 D12 -2.85399 -0.00265 0.00000 -0.02389 -0.02378 -2.87777 D13 1.32222 -0.00302 0.00000 -0.02843 -0.02832 1.29391 D14 0.07901 0.00161 0.00000 0.00045 0.00057 0.07958 D15 -3.08296 0.00177 0.00000 0.00254 0.00266 -3.08031 D16 -1.91934 -0.00326 0.00000 -0.02176 -0.02177 -1.94111 D17 1.20187 -0.00310 0.00000 -0.01967 -0.01968 1.18219 D18 2.19208 0.00045 0.00000 0.00296 0.00285 2.19493 D19 -0.96989 0.00061 0.00000 0.00504 0.00494 -0.96496 D20 -1.43616 0.00148 0.00000 0.01654 0.01648 -1.41968 D21 1.72579 0.00038 0.00000 0.00343 0.00335 1.72914 D22 0.73550 -0.00307 0.00000 -0.00778 -0.00796 0.72754 D23 -2.38573 -0.00418 0.00000 -0.02089 -0.02109 -2.40682 D24 2.73394 0.00398 0.00000 0.02251 0.02279 2.75672 D25 -0.38729 0.00288 0.00000 0.00940 0.00966 -0.37763 D26 0.41716 -0.01502 0.00000 -0.12754 -0.12755 0.28960 D27 -2.70661 -0.01649 0.00000 -0.14022 -0.14024 -2.84685 D28 -2.70319 -0.01619 0.00000 -0.14129 -0.14128 -2.84447 D29 0.45623 -0.01766 0.00000 -0.15397 -0.15396 0.30227 Item Value Threshold Converged? Maximum Force 0.020893 0.000450 NO RMS Force 0.005997 0.000300 NO Maximum Displacement 0.184214 0.001800 NO RMS Displacement 0.052463 0.001200 NO Predicted change in Energy=-1.051747D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887491 0.115459 -0.234625 2 1 0 -3.344842 1.086477 -0.240776 3 1 0 -3.550952 -0.722291 -0.133368 4 6 0 -0.561301 1.046107 -0.507445 5 1 0 -1.069121 2.005957 -0.454701 6 1 0 -0.130267 0.978574 -1.502477 7 6 0 0.569717 1.041735 0.537249 8 1 0 0.139221 0.970719 1.532345 9 1 0 1.080962 2.000613 0.489336 10 6 0 1.585125 -0.060343 0.333490 11 1 0 1.291916 -1.023948 0.718279 12 6 0 2.759444 0.070078 -0.250636 13 1 0 3.218742 1.027513 -0.410596 14 1 0 3.309730 -0.783939 -0.598812 15 6 0 -1.586647 -0.051072 -0.334450 16 1 0 -1.181492 -1.049318 -0.310893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073352 0.000000 3 H 1.073433 1.823639 0.000000 4 C 2.520257 2.796577 3.493591 0.000000 5 H 2.632278 2.463760 3.702172 1.087187 0.000000 6 H 3.155107 3.455000 4.058138 1.086480 1.742067 7 C 3.661429 3.991378 4.532265 1.539678 2.144640 8 H 3.607581 3.911017 4.388423 2.158045 2.545617 9 H 4.452701 4.577822 5.408937 2.145154 2.348211 10 C 4.511979 5.094070 5.199559 2.557058 3.454832 11 H 4.435506 5.183938 4.926426 3.036765 4.016305 12 C 5.647139 6.188333 6.361029 3.470724 4.295018 13 H 6.176478 6.566045 6.997673 3.781329 4.398303 14 H 6.272727 6.921704 6.876729 4.282791 5.194096 15 C 1.315254 2.096197 2.085537 1.511643 2.124538 16 H 2.067112 3.040826 2.398500 2.194100 3.060721 6 7 8 9 10 6 H 0.000000 7 C 2.157418 0.000000 8 H 3.046774 1.086548 0.000000 9 H 2.545381 1.087710 1.742247 0.000000 10 C 2.718951 1.512332 2.142657 2.127442 0.000000 11 H 3.311262 2.195766 2.443380 3.040540 1.078224 12 C 3.277636 2.521861 3.294805 2.663048 1.318043 13 H 3.522848 2.813529 3.641661 2.515333 2.099000 14 H 3.969464 3.483016 4.203901 3.728968 2.089747 15 C 2.132018 2.569824 2.740000 3.464704 3.241352 16 H 2.576294 2.856323 3.036833 3.880869 3.007901 11 12 13 14 15 11 H 0.000000 12 C 2.071068 0.000000 13 H 3.032409 1.073883 0.000000 14 H 2.421550 1.073959 1.823476 0.000000 15 C 3.215719 4.348586 4.925536 4.957973 0.000000 16 H 2.679102 4.097273 4.866746 4.508259 1.077590 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869164 -0.277702 0.042535 2 1 0 -3.331437 0.689561 -0.010278 3 1 0 -3.520476 -1.105656 0.248794 4 6 0 -0.569334 0.630963 -0.444095 5 1 0 -1.078303 1.591604 -0.434329 6 1 0 -0.199826 0.487055 -1.455625 7 6 0 0.623689 0.708294 0.526124 8 1 0 0.255494 0.714073 1.548369 9 1 0 1.125674 1.661013 0.372990 10 6 0 1.630802 -0.405412 0.345763 11 1 0 1.367146 -1.336621 0.821053 12 6 0 2.766303 -0.319585 -0.317946 13 1 0 3.209570 0.622992 -0.579267 14 1 0 3.298932 -1.197515 -0.632480 15 6 0 -1.575993 -0.450393 -0.124138 16 1 0 -1.164596 -1.443498 -0.048686 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0392509 1.5473389 1.4749477 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9075305968 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.683672455 A.U. after 11 cycles Convg = 0.3730D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321240 0.000556106 0.001624673 2 1 0.000019955 0.001091624 -0.000857688 3 1 -0.000326873 0.000301560 0.000226898 4 6 -0.009776308 0.004650859 -0.006947670 5 1 0.000284360 -0.000731548 0.000530281 6 1 0.001936404 -0.001343406 0.001169478 7 6 0.013798623 0.007498613 0.016167149 8 1 -0.001609542 -0.000290146 -0.001298116 9 1 -0.000722742 -0.000570981 -0.001552272 10 6 -0.005357318 -0.004901150 0.002915687 11 1 -0.004322339 -0.003225722 -0.012488116 12 6 -0.001217070 0.000892703 -0.000127724 13 1 -0.005536145 0.001984216 -0.010646458 14 1 0.005970734 -0.000612679 0.011183656 15 6 0.007556084 -0.005174130 0.000711248 16 1 -0.001019064 -0.000125920 -0.000611025 ------------------------------------------------------------------- Cartesian Forces: Max 0.016167149 RMS 0.005278773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011368906 RMS 0.003480864 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.60D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.894 Quartic linear search produced a step of 1.41424. Iteration 1 RMS(Cart)= 0.07375806 RMS(Int)= 0.00329516 Iteration 2 RMS(Cart)= 0.00354047 RMS(Int)= 0.00040972 Iteration 3 RMS(Cart)= 0.00001930 RMS(Int)= 0.00040935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02834 0.00098 0.00389 0.00000 0.00389 2.03224 R2 2.02849 -0.00001 -0.00049 0.00000 -0.00049 2.02801 R3 2.48547 0.00031 -0.00135 0.00000 -0.00135 2.48412 R4 2.05449 -0.00075 -0.00128 0.00000 -0.00128 2.05320 R5 2.05315 -0.00022 0.00009 0.00000 0.00009 2.05324 R6 2.90957 0.00355 0.00081 0.00000 0.00081 2.91038 R7 2.85659 -0.00189 -0.00861 0.00000 -0.00861 2.84798 R8 2.05328 -0.00053 0.00017 0.00000 0.00017 2.05345 R9 2.05547 -0.00077 0.00035 0.00000 0.00035 2.05582 R10 2.85789 -0.00152 -0.00658 0.00000 -0.00658 2.85131 R11 2.03755 -0.00040 0.00289 0.00000 0.00289 2.04044 R12 2.49074 -0.00065 0.00591 0.00000 0.00591 2.49665 R13 2.02934 0.00099 0.00515 0.00000 0.00515 2.03450 R14 2.02949 -0.00008 0.00112 0.00000 0.00112 2.03061 R15 2.03635 -0.00028 0.00119 0.00000 0.00119 2.03754 A1 2.02998 0.00008 0.00128 0.00000 0.00125 2.03122 A2 2.13594 -0.00106 -0.00463 0.00000 -0.00466 2.13128 A3 2.11723 0.00099 0.00348 0.00000 0.00345 2.12068 A4 1.85940 -0.00001 0.01265 0.00000 0.01242 1.87182 A5 1.88884 0.00205 0.00586 0.00000 0.00647 1.89531 A6 1.89486 0.00295 0.03059 0.00000 0.03069 1.92555 A7 1.90689 0.00050 -0.00365 0.00000 -0.00439 1.90251 A8 1.90582 0.00232 0.00048 0.00000 -0.00065 1.90517 A9 2.00265 -0.00733 -0.04112 0.00000 -0.04142 1.96123 A10 1.90768 0.00110 -0.00241 0.00000 -0.00263 1.90505 A11 1.88902 0.00223 0.00607 0.00000 0.00698 1.89600 A12 1.98653 -0.00975 -0.06387 0.00000 -0.06405 1.92249 A13 1.85895 -0.00035 0.01194 0.00000 0.01103 1.86998 A14 1.91961 0.00355 0.01992 0.00000 0.01820 1.93780 A15 1.89748 0.00379 0.03428 0.00000 0.03377 1.93125 A16 2.00490 0.00439 0.02174 0.00000 0.02165 2.02655 A17 2.19667 -0.00602 -0.03098 0.00000 -0.03106 2.16561 A18 2.08159 0.00164 0.00945 0.00000 0.00937 2.09096 A19 2.13565 -0.00115 -0.00483 0.00000 -0.00490 2.13075 A20 2.11942 0.00098 0.00647 0.00000 0.00640 2.12581 A21 2.02811 0.00017 -0.00148 0.00000 -0.00155 2.02656 A22 2.19895 -0.00506 -0.02767 0.00000 -0.02767 2.17129 A23 2.08002 0.00159 0.00719 0.00000 0.00718 2.08720 A24 2.00408 0.00347 0.02053 0.00000 0.02052 2.02460 D1 -0.03157 0.00082 0.01297 0.00000 0.01297 -0.01861 D2 3.12903 0.00056 0.00979 0.00000 0.00979 3.13883 D3 3.11939 0.00031 0.00099 0.00000 0.00099 3.12038 D4 -0.00319 0.00006 -0.00219 0.00000 -0.00219 -0.00537 D5 1.25882 0.00013 -0.00096 0.00000 -0.00133 1.25749 D6 -0.75913 -0.00126 -0.01712 0.00000 -0.01688 -0.77601 D7 -2.87063 -0.00133 -0.02353 0.00000 -0.02325 -2.89388 D8 -3.00640 0.00151 0.01526 0.00000 0.01461 -2.99179 D9 1.25884 0.00012 -0.00089 0.00000 -0.00094 1.25790 D10 -0.85267 0.00004 -0.00731 0.00000 -0.00731 -0.85998 D11 -0.85982 -0.00030 -0.01747 0.00000 -0.01771 -0.87754 D12 -2.87777 -0.00169 -0.03363 0.00000 -0.03326 -2.91103 D13 1.29391 -0.00177 -0.04005 0.00000 -0.03963 1.25428 D14 0.07958 0.00051 0.00080 0.00000 0.00117 0.08075 D15 -3.08031 0.00075 0.00376 0.00000 0.00414 -3.07617 D16 -1.94111 -0.00235 -0.03079 0.00000 -0.03078 -1.97189 D17 1.18219 -0.00211 -0.02783 0.00000 -0.02782 1.15437 D18 2.19493 0.00043 0.00403 0.00000 0.00364 2.19857 D19 -0.96496 0.00066 0.00698 0.00000 0.00660 -0.95835 D20 -1.41968 0.00133 0.02330 0.00000 0.02307 -1.39662 D21 1.72914 0.00060 0.00474 0.00000 0.00444 1.73358 D22 0.72754 -0.00154 -0.01126 0.00000 -0.01183 0.71571 D23 -2.40682 -0.00228 -0.02983 0.00000 -0.03046 -2.43728 D24 2.75672 0.00218 0.03222 0.00000 0.03312 2.78985 D25 -0.37763 0.00145 0.01365 0.00000 0.01449 -0.36314 D26 0.28960 -0.00999 -0.18039 0.00000 -0.18044 0.10916 D27 -2.84685 -0.01060 -0.19833 0.00000 -0.19837 -3.04522 D28 -2.84447 -0.01076 -0.19980 0.00000 -0.19975 -3.04422 D29 0.30227 -0.01137 -0.21774 0.00000 -0.21769 0.08458 Item Value Threshold Converged? Maximum Force 0.011369 0.000450 NO RMS Force 0.003481 0.000300 NO Maximum Displacement 0.257082 0.001800 NO RMS Displacement 0.074739 0.001200 NO Predicted change in Energy=-6.172715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824137 0.098561 -0.233329 2 1 0 -3.289525 1.067684 -0.260300 3 1 0 -3.481423 -0.743311 -0.128783 4 6 0 -0.542018 1.077744 -0.500364 5 1 0 -1.057406 2.033227 -0.456463 6 1 0 -0.083320 1.003965 -1.482554 7 6 0 0.563657 1.066483 0.571679 8 1 0 0.106662 0.986558 1.554302 9 1 0 1.089237 2.018435 0.538951 10 6 0 1.516845 -0.076479 0.323295 11 1 0 1.189986 -1.049352 0.658775 12 6 0 2.686913 0.052352 -0.276570 13 1 0 3.088240 1.014166 -0.546638 14 1 0 3.298873 -0.798736 -0.512818 15 6 0 -1.521761 -0.054038 -0.325777 16 1 0 -1.098080 -1.044936 -0.291491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075413 0.000000 3 H 1.073175 1.825876 0.000000 4 C 2.497633 2.757993 3.477703 0.000000 5 H 2.629460 2.439899 3.700324 1.086507 0.000000 6 H 3.145218 3.431868 4.053736 1.086528 1.749596 7 C 3.614148 3.941980 4.486500 1.540105 2.149305 8 H 3.545948 3.851421 4.324301 2.156561 2.548282 9 H 4.426830 4.551514 5.381825 2.150830 2.366251 10 C 4.380022 4.975026 5.062779 2.499912 3.418427 11 H 4.269278 5.039103 4.747207 2.977915 3.974521 12 C 5.511413 6.062093 6.221197 3.395219 4.239829 13 H 5.991051 6.384413 6.813501 3.631109 4.270011 14 H 6.194716 6.852319 6.791390 4.274784 5.196186 15 C 1.314540 2.094644 2.086667 1.507086 2.142283 16 H 2.071290 3.044104 2.407858 2.204224 3.082848 6 7 8 9 10 6 H 0.000000 7 C 2.154614 0.000000 8 H 3.042842 1.086637 0.000000 9 H 2.547650 1.087895 1.749617 0.000000 10 C 2.643667 1.508849 2.152683 2.148958 0.000000 11 H 3.228422 2.208310 2.473962 3.071778 1.079752 12 C 3.167673 2.501241 3.298868 2.661415 1.321172 13 H 3.306786 2.761682 3.647536 2.486579 2.101326 14 H 3.953397 3.483760 4.201247 3.731644 2.096751 15 C 2.127585 2.531791 2.696164 3.443865 3.107238 16 H 2.578054 2.822149 2.997553 3.854637 2.855469 11 12 13 14 15 11 H 0.000000 12 C 2.080724 0.000000 13 H 3.051965 1.076609 0.000000 14 H 2.425457 1.074550 1.825411 0.000000 15 C 3.051814 4.210307 4.737293 4.881401 0.000000 16 H 2.477554 3.940867 4.672288 4.409398 1.078222 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.805700 -0.297766 0.033121 2 1 0 -3.278136 0.664651 -0.050976 3 1 0 -3.450358 -1.128208 0.248726 4 6 0 -0.549280 0.657541 -0.450751 5 1 0 -1.067436 1.612488 -0.460263 6 1 0 -0.147800 0.498918 -1.447845 7 6 0 0.616709 0.741477 0.551918 8 1 0 0.217949 0.747024 1.562730 9 1 0 1.133332 1.687667 0.405827 10 6 0 1.561285 -0.417478 0.348881 11 1 0 1.260724 -1.357795 0.786296 12 6 0 2.693767 -0.339889 -0.327106 13 1 0 3.072531 0.595228 -0.702847 14 1 0 3.296508 -1.207501 -0.523603 15 6 0 -1.509909 -0.456037 -0.121446 16 1 0 -1.078544 -1.439565 -0.025747 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5173574 1.6285307 1.5427424 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6672593961 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689729495 A.U. after 11 cycles Convg = 0.4786D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002544162 -0.000831038 0.001029137 2 1 0.000488432 -0.000603070 -0.000390982 3 1 -0.000712787 0.000162077 0.000652464 4 6 -0.005773417 0.004037689 -0.003539202 5 1 -0.002617643 -0.002312027 -0.000400836 6 1 0.001637824 0.000310679 0.001421798 7 6 0.005187354 0.002624225 0.004119792 8 1 0.000376913 -0.000856663 -0.001375575 9 1 0.001520422 -0.003323006 -0.000864440 10 6 0.008403115 -0.000267689 0.002862067 11 1 -0.000110058 0.001730785 -0.004827847 12 6 -0.003493305 -0.001576554 0.003249809 13 1 -0.002687494 -0.001153371 -0.002414062 14 1 0.000702734 0.000721667 0.002706348 15 6 0.000395051 -0.000303721 -0.001384369 16 1 -0.000772980 0.001640018 -0.000844103 ------------------------------------------------------------------- Cartesian Forces: Max 0.008403115 RMS 0.002566694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009528294 RMS 0.002269131 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Eigenvalues --- 0.00246 0.00568 0.00570 0.01664 0.01667 Eigenvalues --- 0.03184 0.03203 0.03203 0.03600 0.04103 Eigenvalues --- 0.04285 0.05402 0.05493 0.08992 0.09287 Eigenvalues --- 0.12559 0.12900 0.15923 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.21604 0.21971 Eigenvalues --- 0.22000 0.23294 0.29343 0.30868 0.31135 Eigenvalues --- 0.35082 0.35123 0.35225 0.35241 0.36341 Eigenvalues --- 0.36454 0.36778 0.36791 0.36989 0.37027 Eigenvalues --- 0.62988 0.632611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.59678644D-03. Quartic linear search produced a step of 0.11421. Iteration 1 RMS(Cart)= 0.06777869 RMS(Int)= 0.00193984 Iteration 2 RMS(Cart)= 0.00259636 RMS(Int)= 0.00010996 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00010993 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03224 -0.00075 0.00044 -0.00230 -0.00186 2.03038 R2 2.02801 0.00037 -0.00006 0.00109 0.00103 2.02904 R3 2.48412 0.00269 -0.00015 0.00456 0.00441 2.48853 R4 2.05320 -0.00081 -0.00015 -0.00235 -0.00250 2.05070 R5 2.05324 -0.00061 0.00001 -0.00184 -0.00183 2.05141 R6 2.91038 0.00953 0.00009 0.03512 0.03521 2.94559 R7 2.84798 0.00189 -0.00098 0.00693 0.00594 2.85392 R8 2.05345 -0.00134 0.00002 -0.00399 -0.00397 2.04947 R9 2.05582 -0.00215 0.00004 -0.00644 -0.00640 2.04942 R10 2.85131 0.00193 -0.00075 0.00704 0.00629 2.85760 R11 2.04044 -0.00303 0.00033 -0.00886 -0.00853 2.03191 R12 2.49665 -0.00666 0.00068 -0.01122 -0.01055 2.48611 R13 2.03450 -0.00143 0.00059 -0.00427 -0.00368 2.03082 R14 2.03061 -0.00077 0.00013 -0.00221 -0.00208 2.02853 R15 2.03754 -0.00184 0.00014 -0.00539 -0.00526 2.03229 A1 2.03122 -0.00031 0.00014 -0.00208 -0.00194 2.02928 A2 2.13128 -0.00075 -0.00053 -0.00462 -0.00516 2.12612 A3 2.12068 0.00106 0.00039 0.00671 0.00710 2.12778 A4 1.87182 0.00067 0.00142 0.00508 0.00655 1.87837 A5 1.89531 0.00182 0.00074 0.01718 0.01803 1.91334 A6 1.92555 -0.00301 0.00350 -0.02650 -0.02301 1.90253 A7 1.90251 -0.00238 -0.00050 -0.01499 -0.01552 1.88698 A8 1.90517 0.00077 -0.00007 0.00746 0.00733 1.91250 A9 1.96123 0.00207 -0.00473 0.01154 0.00680 1.96803 A10 1.90505 -0.00287 -0.00030 -0.01306 -0.01316 1.89188 A11 1.89600 -0.00052 0.00080 0.00963 0.01063 1.90663 A12 1.92249 0.00807 -0.00731 0.04297 0.03570 1.95819 A13 1.86998 0.00183 0.00126 0.00636 0.00736 1.87735 A14 1.93780 -0.00267 0.00208 -0.01937 -0.01741 1.92040 A15 1.93125 -0.00402 0.00386 -0.02711 -0.02366 1.90758 A16 2.02655 0.00039 0.00247 0.00217 0.00458 2.03113 A17 2.16561 0.00098 -0.00355 0.00624 0.00263 2.16824 A18 2.09096 -0.00137 0.00107 -0.00860 -0.00759 2.08337 A19 2.13075 -0.00092 -0.00056 -0.00562 -0.00623 2.12452 A20 2.12581 0.00030 0.00073 0.00175 0.00244 2.12825 A21 2.02656 0.00062 -0.00018 0.00407 0.00385 2.03041 A22 2.17129 0.00160 -0.00316 0.00908 0.00588 2.17717 A23 2.08720 -0.00078 0.00082 -0.00398 -0.00320 2.08400 A24 2.02460 -0.00082 0.00234 -0.00489 -0.00259 2.02201 D1 -0.01861 0.00049 0.00148 0.01729 0.01877 0.00017 D2 3.13883 0.00018 0.00112 0.00082 0.00194 3.14077 D3 3.12038 0.00068 0.00011 0.02425 0.02436 -3.13844 D4 -0.00537 0.00037 -0.00025 0.00778 0.00753 0.00216 D5 1.25749 -0.00082 -0.00015 -0.07617 -0.07632 1.18117 D6 -0.77601 -0.00114 -0.00193 -0.08194 -0.08368 -0.85969 D7 -2.89388 -0.00085 -0.00266 -0.08123 -0.08396 -2.97785 D8 -2.99179 -0.00032 0.00167 -0.06884 -0.06723 -3.05902 D9 1.25790 -0.00064 -0.00011 -0.07461 -0.07459 1.18331 D10 -0.85998 -0.00035 -0.00083 -0.07390 -0.07487 -0.93485 D11 -0.87754 0.00035 -0.00202 -0.06224 -0.06431 -0.94185 D12 -2.91103 0.00003 -0.00380 -0.06801 -0.07167 -2.98270 D13 1.25428 0.00033 -0.00453 -0.06730 -0.07196 1.18232 D14 0.08075 -0.00129 0.00013 -0.06750 -0.06731 0.01344 D15 -3.07617 -0.00099 0.00047 -0.05156 -0.05103 -3.12720 D16 -1.97189 -0.00080 -0.00352 -0.06262 -0.06613 -2.03802 D17 1.15437 -0.00050 -0.00318 -0.04668 -0.04984 1.10453 D18 2.19857 0.00032 0.00042 -0.05636 -0.05601 2.14256 D19 -0.95835 0.00062 0.00075 -0.04042 -0.03973 -0.99808 D20 -1.39662 0.00115 0.00263 0.05308 0.05564 -1.34098 D21 1.73358 0.00076 0.00051 0.03442 0.03480 1.76838 D22 0.71571 0.00118 -0.00135 0.05263 0.05110 0.76681 D23 -2.43728 0.00079 -0.00348 0.03398 0.03026 -2.40702 D24 2.78985 -0.00085 0.00378 0.03062 0.03475 2.82459 D25 -0.36314 -0.00124 0.00166 0.01197 0.01390 -0.34924 D26 0.10916 -0.00276 -0.02061 -0.06087 -0.08152 0.02764 D27 -3.04522 -0.00221 -0.02266 -0.04220 -0.06490 -3.11012 D28 -3.04422 -0.00315 -0.02281 -0.08011 -0.10288 3.13609 D29 0.08458 -0.00260 -0.02486 -0.06143 -0.08625 -0.00167 Item Value Threshold Converged? Maximum Force 0.009528 0.000450 NO RMS Force 0.002269 0.000300 NO Maximum Displacement 0.264825 0.001800 NO RMS Displacement 0.067898 0.001200 NO Predicted change in Energy=-1.497728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.825177 0.075682 -0.202276 2 1 0 -3.301898 1.036823 -0.144461 3 1 0 -3.466754 -0.779671 -0.104148 4 6 0 -0.565266 1.111240 -0.521874 5 1 0 -1.117629 2.041675 -0.439324 6 1 0 -0.108631 1.086366 -1.506408 7 6 0 0.573935 1.082548 0.541637 8 1 0 0.122059 1.022322 1.525709 9 1 0 1.131137 2.011732 0.493681 10 6 0 1.520013 -0.078731 0.334167 11 1 0 1.168301 -1.043978 0.651553 12 6 0 2.703520 0.022805 -0.231325 13 1 0 3.090150 0.967565 -0.567251 14 1 0 3.334274 -0.831925 -0.385863 15 6 0 -1.526015 -0.045352 -0.380266 16 1 0 -1.089275 -1.026775 -0.431630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074429 0.000000 3 H 1.073722 1.824405 0.000000 4 C 2.506336 2.763536 3.488362 0.000000 5 H 2.614774 2.422334 3.686560 1.085186 0.000000 6 H 3.178343 3.471931 4.089672 1.085561 1.751959 7 C 3.622313 3.936356 4.495783 1.558736 2.177981 8 H 3.545174 3.809614 4.333958 2.161694 2.537176 9 H 4.459268 4.583609 5.412018 2.172561 2.434819 10 C 4.380901 4.972361 5.054828 2.548966 3.471537 11 H 4.234446 4.994603 4.703688 3.004523 3.992086 12 C 5.529027 6.091045 6.223539 3.457467 4.326694 13 H 5.993310 6.406390 6.801492 3.658521 4.344593 14 H 6.228667 6.898498 6.807061 4.358991 5.299045 15 C 1.316872 2.092957 2.093307 1.510230 2.127428 16 H 2.069147 3.039178 2.412615 2.203143 3.068591 6 7 8 9 10 6 H 0.000000 7 C 2.158796 0.000000 8 H 3.041555 1.084535 0.000000 9 H 2.528574 1.084508 1.749929 0.000000 10 C 2.719862 1.512176 2.141581 2.132300 0.000000 11 H 3.290247 2.210761 2.475554 3.060011 1.075238 12 C 3.265761 2.501132 3.278742 2.637016 1.315591 13 H 3.335916 2.752126 3.632224 2.460406 2.091081 14 H 4.097445 3.484958 4.172609 3.703214 2.092196 15 C 2.134937 2.555749 2.736570 3.472151 3.128868 16 H 2.565575 2.857054 3.081769 3.875430 2.879864 11 12 13 14 15 11 H 0.000000 12 C 2.067462 0.000000 13 H 3.037317 1.074663 0.000000 14 H 2.410941 1.073450 1.825010 0.000000 15 C 3.053071 4.232706 4.729688 4.923529 0.000000 16 H 2.504044 3.940437 4.632859 4.428075 1.075440 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.803531 -0.327779 0.075292 2 1 0 -3.284995 0.632364 0.102032 3 1 0 -3.429302 -1.178726 0.268108 4 6 0 -0.578413 0.698021 -0.452256 5 1 0 -1.133509 1.628675 -0.394128 6 1 0 -0.184459 0.612734 -1.460208 7 6 0 0.625720 0.743988 0.536485 8 1 0 0.237314 0.744348 1.549084 9 1 0 1.169729 1.671347 0.394299 10 6 0 1.568112 -0.422794 0.343629 11 1 0 1.246492 -1.367715 0.743408 12 6 0 2.712618 -0.350956 -0.301139 13 1 0 3.068117 0.572531 -0.720296 14 1 0 3.340676 -1.210228 -0.440751 15 6 0 -1.517038 -0.452573 -0.176732 16 1 0 -1.074871 -1.432770 -0.193222 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3227642 1.6170750 1.5254817 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9343996505 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691041444 A.U. after 11 cycles Convg = 0.8109D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000894349 0.000303099 0.000727038 2 1 -0.000186960 0.000182911 -0.000067023 3 1 0.000297541 0.000104983 -0.000246989 4 6 -0.000109346 0.000300556 -0.000415016 5 1 0.001092408 0.000237982 0.000891684 6 1 0.000502381 -0.000184451 0.000024566 7 6 -0.001444787 -0.000075340 0.000476605 8 1 0.000010689 0.000017166 0.000388917 9 1 -0.000553265 0.000143800 -0.001364961 10 6 -0.002112465 -0.000274519 -0.001037247 11 1 -0.000260862 -0.000179684 0.000580500 12 6 0.000858276 0.000322569 -0.000433785 13 1 0.000477974 0.000153795 0.000268194 14 1 0.000031850 0.000089290 0.000182939 15 6 0.000473206 -0.000755211 0.000757770 16 1 0.000029009 -0.000386945 -0.000733192 ------------------------------------------------------------------- Cartesian Forces: Max 0.002112465 RMS 0.000619564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002831320 RMS 0.000625422 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 8.76D-01 RLast= 3.37D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00243 0.00519 0.00570 0.01661 0.01692 Eigenvalues --- 0.03193 0.03203 0.03241 0.03720 0.04093 Eigenvalues --- 0.04160 0.05372 0.05421 0.09252 0.09539 Eigenvalues --- 0.12771 0.13470 0.15957 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16061 0.21604 0.21926 Eigenvalues --- 0.22001 0.23234 0.30383 0.30867 0.32495 Eigenvalues --- 0.35049 0.35106 0.35226 0.35319 0.36340 Eigenvalues --- 0.36627 0.36779 0.36813 0.36988 0.37273 Eigenvalues --- 0.62975 0.640551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.62760363D-04. Quartic linear search produced a step of -0.02753. Iteration 1 RMS(Cart)= 0.06916268 RMS(Int)= 0.00180131 Iteration 2 RMS(Cart)= 0.00257907 RMS(Int)= 0.00002230 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00002220 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03038 0.00024 0.00005 0.00032 0.00037 2.03075 R2 2.02904 -0.00028 -0.00003 -0.00059 -0.00061 2.02843 R3 2.48853 -0.00088 -0.00012 -0.00069 -0.00082 2.48771 R4 2.05070 -0.00028 0.00007 -0.00112 -0.00105 2.04965 R5 2.05141 0.00019 0.00005 0.00026 0.00031 2.05172 R6 2.94559 -0.00283 -0.00097 -0.00441 -0.00538 2.94020 R7 2.85392 -0.00050 -0.00016 -0.00058 -0.00074 2.85318 R8 2.04947 0.00035 0.00011 0.00038 0.00048 2.04996 R9 2.04942 -0.00010 0.00018 -0.00120 -0.00102 2.04840 R10 2.85760 -0.00065 -0.00017 -0.00103 -0.00121 2.85639 R11 2.03191 0.00042 0.00023 -0.00015 0.00009 2.03199 R12 2.48611 0.00127 0.00029 0.00039 0.00068 2.48679 R13 2.03082 0.00022 0.00010 0.00000 0.00010 2.03092 R14 2.02853 -0.00008 0.00006 -0.00051 -0.00045 2.02808 R15 2.03229 0.00040 0.00014 0.00028 0.00043 2.03272 A1 2.02928 0.00008 0.00005 0.00020 0.00025 2.02953 A2 2.12612 0.00024 0.00014 0.00073 0.00087 2.12699 A3 2.12778 -0.00032 -0.00020 -0.00092 -0.00112 2.12666 A4 1.87837 0.00016 -0.00018 0.00592 0.00571 1.88408 A5 1.91334 -0.00115 -0.00050 -0.00999 -0.01048 1.90286 A6 1.90253 0.00154 0.00063 0.00628 0.00686 1.90940 A7 1.88698 0.00060 0.00043 0.00026 0.00070 1.88769 A8 1.91250 0.00021 -0.00020 0.00344 0.00323 1.91572 A9 1.96803 -0.00131 -0.00019 -0.00545 -0.00565 1.96238 A10 1.89188 0.00037 0.00036 0.00031 0.00067 1.89255 A11 1.90663 -0.00088 -0.00029 -0.00740 -0.00769 1.89894 A12 1.95819 -0.00044 -0.00098 0.00288 0.00189 1.96008 A13 1.87735 0.00028 -0.00020 0.00605 0.00585 1.88320 A14 1.92040 -0.00010 0.00048 -0.00265 -0.00217 1.91822 A15 1.90758 0.00078 0.00065 0.00091 0.00157 1.90916 A16 2.03113 -0.00033 -0.00013 -0.00137 -0.00158 2.02955 A17 2.16824 -0.00002 -0.00007 0.00081 0.00065 2.16889 A18 2.08337 0.00036 0.00021 0.00123 0.00135 2.08472 A19 2.12452 0.00033 0.00017 0.00117 0.00132 2.12584 A20 2.12825 -0.00017 -0.00007 -0.00071 -0.00080 2.12745 A21 2.03041 -0.00016 -0.00011 -0.00042 -0.00055 2.02985 A22 2.17717 -0.00077 -0.00016 -0.00220 -0.00236 2.17481 A23 2.08400 0.00035 0.00009 0.00089 0.00098 2.08498 A24 2.02201 0.00042 0.00007 0.00131 0.00138 2.02340 D1 0.00017 0.00002 -0.00052 0.00166 0.00114 0.00131 D2 3.14077 0.00013 -0.00005 0.00547 0.00541 -3.13700 D3 -3.13844 -0.00023 -0.00067 -0.00474 -0.00541 3.13934 D4 0.00216 -0.00012 -0.00021 -0.00092 -0.00113 0.00103 D5 1.18117 0.00000 0.00210 -0.07118 -0.06907 1.11210 D6 -0.85969 -0.00006 0.00230 -0.07451 -0.07219 -0.93188 D7 -2.97785 -0.00015 0.00231 -0.07245 -0.07012 -3.04797 D8 -3.05902 -0.00010 0.00185 -0.06944 -0.06759 -3.12661 D9 1.18331 -0.00015 0.00205 -0.07277 -0.07072 1.11259 D10 -0.93485 -0.00025 0.00206 -0.07071 -0.06865 -1.00350 D11 -0.94185 -0.00025 0.00177 -0.06841 -0.06665 -1.00850 D12 -2.98270 -0.00031 0.00197 -0.07174 -0.06978 -3.05248 D13 1.18232 -0.00041 0.00198 -0.06968 -0.06771 1.11461 D14 0.01344 0.00049 0.00185 -0.05775 -0.05587 -0.04244 D15 -3.12720 0.00038 0.00140 -0.06144 -0.06001 3.09597 D16 -2.03802 -0.00072 0.00182 -0.07052 -0.06872 -2.10674 D17 1.10453 -0.00083 0.00137 -0.07421 -0.07286 1.03167 D18 2.14256 -0.00076 0.00154 -0.06966 -0.06813 2.07443 D19 -0.99808 -0.00087 0.00109 -0.07335 -0.07226 -1.07034 D20 -1.34098 -0.00031 -0.00153 0.02949 0.02797 -1.31301 D21 1.76838 0.00017 -0.00096 0.05387 0.05291 1.82129 D22 0.76681 -0.00021 -0.00141 0.02997 0.02857 0.79538 D23 -2.40702 0.00028 -0.00083 0.05435 0.05352 -2.35351 D24 2.82459 0.00055 -0.00096 0.03631 0.03536 2.85995 D25 -0.34924 0.00103 -0.00038 0.06070 0.06030 -0.28893 D26 0.02764 0.00016 0.00224 -0.01005 -0.00782 0.01982 D27 -3.11012 -0.00041 0.00179 -0.02393 -0.02215 -3.13227 D28 3.13609 0.00064 0.00283 0.01497 0.01781 -3.12929 D29 -0.00167 0.00008 0.00237 0.00109 0.00348 0.00181 Item Value Threshold Converged? Maximum Force 0.002831 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.259693 0.001800 NO RMS Displacement 0.069727 0.001200 NO Predicted change in Energy=-2.537277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.792520 0.043823 -0.159191 2 1 0 -3.279845 0.989965 -0.010357 3 1 0 -3.414159 -0.828024 -0.084180 4 6 0 -0.575222 1.141634 -0.544863 5 1 0 -1.141241 2.059050 -0.424897 6 1 0 -0.124114 1.153492 -1.532366 7 6 0 0.567983 1.109351 0.510044 8 1 0 0.121962 1.081995 1.498523 9 1 0 1.143617 2.024305 0.429485 10 6 0 1.484918 -0.078148 0.326127 11 1 0 1.100466 -1.030462 0.644767 12 6 0 2.690870 -0.009253 -0.196041 13 1 0 3.116712 0.923928 -0.516742 14 1 0 3.307147 -0.879572 -0.316579 15 6 0 -1.505541 -0.041244 -0.422757 16 1 0 -1.058289 -1.008519 -0.569054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074627 0.000000 3 H 1.073397 1.824439 0.000000 4 C 2.504065 2.761103 3.485878 0.000000 5 H 2.618866 2.426606 3.690182 1.084629 0.000000 6 H 3.199588 3.507405 4.104637 1.085726 1.755297 7 C 3.588343 3.884695 4.468107 1.555888 2.167370 8 H 3.509989 3.722564 4.319407 2.159872 2.499973 9 H 4.445449 4.564026 5.401199 2.163993 2.439621 10 C 4.306610 4.894595 4.973090 2.547679 3.468193 11 H 4.117739 4.868104 4.577574 2.990176 3.964154 12 C 5.483770 6.056596 6.160704 3.480456 4.360657 13 H 5.985102 6.416910 6.775598 3.698454 4.407619 14 H 6.171172 6.854007 6.725520 4.382941 5.332484 15 C 1.316441 2.093232 2.092004 1.509836 2.131655 16 H 2.069533 3.039966 2.412013 2.203883 3.072075 6 7 8 9 10 6 H 0.000000 7 C 2.156939 0.000000 8 H 3.041702 1.084792 0.000000 9 H 2.492852 1.083967 1.753444 0.000000 10 C 2.749531 1.511538 2.139648 2.132481 0.000000 11 H 3.318005 2.209182 2.479686 3.062647 1.075285 12 C 3.325940 2.501296 3.265219 2.630710 1.315950 13 H 3.403990 2.754032 3.613144 2.449343 2.092209 14 H 4.169537 3.484557 4.157853 3.697293 2.091858 15 C 2.137046 2.548233 2.757127 3.465667 3.083024 16 H 2.544591 2.880032 3.168298 3.878593 2.852164 11 12 13 14 15 11 H 0.000000 12 C 2.068625 0.000000 13 H 3.038749 1.074718 0.000000 14 H 2.411720 1.073211 1.824540 0.000000 15 C 2.984868 4.202653 4.722883 4.886311 0.000000 16 H 2.476704 3.897930 4.600839 4.374631 1.075666 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766309 -0.359309 0.118314 2 1 0 -3.252994 0.589883 0.248676 3 1 0 -3.372853 -1.230376 0.278082 4 6 0 -0.589476 0.732344 -0.464811 5 1 0 -1.156227 1.650781 -0.356697 6 1 0 -0.202113 0.695543 -1.478417 7 6 0 0.618662 0.763516 0.515096 8 1 0 0.236598 0.784929 1.530153 9 1 0 1.178497 1.677015 0.350502 10 6 0 1.534345 -0.425508 0.334833 11 1 0 1.180798 -1.362473 0.726416 12 6 0 2.703937 -0.375616 -0.266242 13 1 0 3.098856 0.542427 -0.661531 14 1 0 3.320316 -1.246698 -0.380585 15 6 0 -1.497844 -0.449021 -0.222224 16 1 0 -1.050769 -1.419466 -0.346398 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0079049 1.6477860 1.5436145 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3313260824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691344422 A.U. after 11 cycles Convg = 0.3293D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233766 0.000183093 0.000366135 2 1 -0.000056273 0.000050037 -0.000040332 3 1 0.000045934 -0.000045032 0.000172938 4 6 0.000220138 -0.000543560 0.000641450 5 1 0.000129253 0.000109636 -0.000099900 6 1 0.000020266 -0.000232230 0.000091087 7 6 -0.000588172 -0.000509957 -0.000319781 8 1 0.000050460 0.000082520 0.000195004 9 1 0.000075407 0.000344047 -0.000253502 10 6 -0.000363974 0.000511878 0.000500078 11 1 -0.000352491 -0.000166829 -0.000108987 12 6 0.000684057 0.000242841 0.000316831 13 1 0.000105089 0.000045964 -0.000106944 14 1 -0.000028318 -0.000155436 -0.000344116 15 6 -0.000127821 0.000016666 -0.000534589 16 1 -0.000047321 0.000066363 -0.000475370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684057 RMS 0.000295912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000757476 RMS 0.000224930 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Trust test= 1.19D+00 RLast= 2.88D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00221 0.00360 0.00576 0.01660 0.01820 Eigenvalues --- 0.03192 0.03203 0.03397 0.03809 0.04109 Eigenvalues --- 0.04211 0.05430 0.05511 0.09243 0.09597 Eigenvalues --- 0.12791 0.13241 0.15942 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.16035 0.21664 0.21892 Eigenvalues --- 0.22402 0.23335 0.30546 0.30867 0.32461 Eigenvalues --- 0.35074 0.35179 0.35257 0.35307 0.36362 Eigenvalues --- 0.36622 0.36804 0.36826 0.36990 0.37236 Eigenvalues --- 0.63050 0.639541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.98027944D-04. Quartic linear search produced a step of 0.41280. Iteration 1 RMS(Cart)= 0.06873138 RMS(Int)= 0.00224052 Iteration 2 RMS(Cart)= 0.00341988 RMS(Int)= 0.00001186 Iteration 3 RMS(Cart)= 0.00000438 RMS(Int)= 0.00001110 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03075 0.00006 0.00015 0.00012 0.00027 2.03102 R2 2.02843 0.00002 -0.00025 0.00015 -0.00011 2.02832 R3 2.48771 -0.00011 -0.00034 0.00010 -0.00024 2.48747 R4 2.04965 0.00001 -0.00043 -0.00020 -0.00063 2.04902 R5 2.05172 -0.00008 0.00013 -0.00045 -0.00032 2.05140 R6 2.94020 -0.00040 -0.00222 0.00075 -0.00147 2.93873 R7 2.85318 -0.00028 -0.00031 -0.00088 -0.00119 2.85199 R8 2.04996 0.00015 0.00020 0.00031 0.00051 2.05047 R9 2.04840 0.00035 -0.00042 0.00084 0.00042 2.04882 R10 2.85639 -0.00038 -0.00050 -0.00132 -0.00182 2.85457 R11 2.03199 0.00024 0.00004 0.00023 0.00027 2.03226 R12 2.48679 0.00076 0.00028 0.00083 0.00111 2.48789 R13 2.03092 0.00011 0.00004 0.00014 0.00018 2.03111 R14 2.02808 0.00015 -0.00019 0.00038 0.00019 2.02827 R15 2.03272 -0.00001 0.00018 -0.00048 -0.00030 2.03241 A1 2.02953 0.00001 0.00010 -0.00008 0.00002 2.02955 A2 2.12699 0.00005 0.00036 -0.00001 0.00034 2.12733 A3 2.12666 -0.00005 -0.00046 0.00011 -0.00035 2.12631 A4 1.88408 0.00010 0.00236 0.00067 0.00302 1.88710 A5 1.90286 -0.00048 -0.00433 -0.00436 -0.00868 1.89418 A6 1.90940 -0.00002 0.00283 -0.00181 0.00099 1.91039 A7 1.88769 0.00008 0.00029 0.00146 0.00175 1.88944 A8 1.91572 -0.00032 0.00133 -0.00053 0.00079 1.91651 A9 1.96238 0.00063 -0.00233 0.00446 0.00212 1.96450 A10 1.89255 -0.00005 0.00028 -0.00074 -0.00047 1.89208 A11 1.89894 -0.00021 -0.00317 -0.00203 -0.00521 1.89373 A12 1.96008 0.00030 0.00078 0.00475 0.00553 1.96562 A13 1.88320 0.00005 0.00242 0.00092 0.00334 1.88654 A14 1.91822 -0.00007 -0.00090 -0.00086 -0.00176 1.91647 A15 1.90916 -0.00003 0.00065 -0.00216 -0.00150 1.90765 A16 2.02955 -0.00026 -0.00065 -0.00175 -0.00244 2.02711 A17 2.16889 0.00011 0.00027 0.00083 0.00106 2.16995 A18 2.08472 0.00014 0.00056 0.00085 0.00137 2.08609 A19 2.12584 0.00011 0.00054 0.00053 0.00105 2.12689 A20 2.12745 -0.00003 -0.00033 0.00000 -0.00036 2.12709 A21 2.02985 -0.00008 -0.00023 -0.00039 -0.00064 2.02921 A22 2.17481 -0.00026 -0.00097 -0.00141 -0.00240 2.17241 A23 2.08498 0.00019 0.00040 0.00122 0.00161 2.08659 A24 2.02340 0.00007 0.00057 0.00022 0.00078 2.02418 D1 0.00131 0.00010 0.00047 0.00801 0.00848 0.00979 D2 -3.13700 0.00000 0.00223 -0.00171 0.00053 -3.13647 D3 3.13934 0.00021 -0.00223 0.01294 0.01071 -3.13314 D4 0.00103 0.00011 -0.00047 0.00322 0.00275 0.00378 D5 1.11210 0.00002 -0.02851 0.00583 -0.02267 1.08943 D6 -0.93188 0.00009 -0.02980 0.00626 -0.02353 -0.95542 D7 -3.04797 0.00009 -0.02895 0.00731 -0.02163 -3.06960 D8 -3.12661 -0.00008 -0.02790 0.00507 -0.02284 3.13373 D9 1.11259 -0.00001 -0.02919 0.00550 -0.02370 1.08889 D10 -1.00350 -0.00001 -0.02834 0.00654 -0.02180 -1.02529 D11 -1.00850 -0.00003 -0.02752 0.00823 -0.01929 -1.02780 D12 -3.05248 0.00004 -0.02881 0.00866 -0.02016 -3.07264 D13 1.11461 0.00004 -0.02795 0.00970 -0.01825 1.09636 D14 -0.04244 -0.00031 -0.02307 -0.08148 -0.10453 -0.14697 D15 3.09597 -0.00021 -0.02477 -0.07207 -0.09683 2.99915 D16 -2.10674 -0.00023 -0.02837 -0.08090 -0.10927 -2.21601 D17 1.03167 -0.00013 -0.03008 -0.07149 -0.10157 0.93010 D18 2.07443 -0.00052 -0.02812 -0.08532 -0.11344 1.96099 D19 -1.07034 -0.00042 -0.02983 -0.07591 -0.10574 -1.17608 D20 -1.31301 0.00014 0.01154 0.04051 0.05206 -1.26095 D21 1.82129 0.00001 0.02184 0.02794 0.04978 1.87107 D22 0.79538 0.00023 0.01179 0.04214 0.05393 0.84932 D23 -2.35351 0.00010 0.02209 0.02957 0.05166 -2.30185 D24 2.85995 0.00023 0.01460 0.04146 0.05606 2.91601 D25 -0.28893 0.00010 0.02489 0.02889 0.05378 -0.23515 D26 0.01982 0.00002 -0.00323 -0.00575 -0.00898 0.01084 D27 -3.13227 0.00037 -0.00915 0.01010 0.00095 -3.13132 D28 -3.12929 -0.00011 0.00735 -0.01870 -0.01134 -3.14063 D29 0.00181 0.00023 0.00144 -0.00285 -0.00141 0.00040 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.299340 0.001800 NO RMS Displacement 0.068977 0.001200 NO Predicted change in Energy=-1.332889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768078 0.032929 -0.101223 2 1 0 -3.233726 0.968966 0.148047 3 1 0 -3.388239 -0.840238 -0.030240 4 6 0 -0.580401 1.146385 -0.584323 5 1 0 -1.147478 2.061655 -0.456264 6 1 0 -0.124497 1.166632 -1.569295 7 6 0 0.555251 1.115983 0.477625 8 1 0 0.102229 1.103792 1.463515 9 1 0 1.136839 2.026341 0.385592 10 6 0 1.467505 -0.077493 0.318746 11 1 0 1.055435 -1.029846 0.601175 12 6 0 2.698720 -0.014610 -0.143234 13 1 0 3.148118 0.916941 -0.435605 14 1 0 3.309994 -0.890548 -0.248488 15 6 0 -1.507803 -0.039165 -0.474305 16 1 0 -1.081124 -0.995403 -0.719806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074770 0.000000 3 H 1.073341 1.824523 0.000000 4 C 2.501819 2.758256 3.483911 0.000000 5 H 2.620711 2.431377 3.691002 1.084295 0.000000 6 H 3.229402 3.557476 4.128950 1.085554 1.756813 7 C 3.542963 3.806125 4.431235 1.555109 2.160031 8 H 3.440031 3.588486 4.265434 2.159037 2.482906 9 H 4.411242 4.502922 5.372758 2.159623 2.434763 10 C 4.257785 4.819315 4.927659 2.550947 3.466228 11 H 4.030150 4.753681 4.492313 2.969402 3.940608 12 C 5.467166 6.020481 6.143737 3.506438 4.382021 13 H 5.991216 6.408689 6.780558 3.738532 4.445554 14 H 6.149589 6.814346 6.701976 4.404209 5.350489 15 C 1.316314 2.093433 2.091639 1.509207 2.131573 16 H 2.070247 3.040660 2.412956 2.203709 3.069115 6 7 8 9 10 6 H 0.000000 7 C 2.157430 0.000000 8 H 3.041922 1.085061 0.000000 9 H 2.480252 1.084190 1.755971 0.000000 10 C 2.765324 1.510575 2.137735 2.130711 0.000000 11 H 3.305707 2.206815 2.490912 3.064863 1.075428 12 C 3.376320 2.501633 3.251804 2.623855 1.316537 13 H 3.472407 2.756187 3.594303 2.439340 2.093419 14 H 4.215715 3.484539 4.147059 3.692276 2.092266 15 C 2.136933 2.548868 2.766532 3.464082 3.079425 16 H 2.512203 2.927373 3.251743 3.907967 2.901148 11 12 13 14 15 11 H 0.000000 12 C 2.070081 0.000000 13 H 3.040430 1.074815 0.000000 14 H 2.413372 1.073313 1.824345 0.000000 15 C 2.950982 4.219602 4.753234 4.897653 0.000000 16 H 2.512183 3.947355 4.650196 4.417584 1.075508 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737436 -0.369184 0.171468 2 1 0 -3.195319 0.570164 0.422665 3 1 0 -3.343046 -1.244757 0.308103 4 6 0 -0.596577 0.746718 -0.484719 5 1 0 -1.163275 1.660859 -0.347254 6 1 0 -0.205298 0.741025 -1.497288 7 6 0 0.605375 0.757298 0.501974 8 1 0 0.216951 0.771095 1.515035 9 1 0 1.170769 1.669104 0.345742 10 6 0 1.517290 -0.433078 0.319629 11 1 0 1.133736 -1.379785 0.656046 12 6 0 2.715501 -0.374254 -0.222681 13 1 0 3.135870 0.551661 -0.570817 14 1 0 3.327381 -1.248042 -0.341416 15 6 0 -1.503161 -0.442370 -0.280074 16 1 0 -1.083723 -1.402107 -0.524395 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8956394 1.6572010 1.5518231 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4391117817 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691494677 A.U. after 12 cycles Convg = 0.7817D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002555 -0.000096523 0.000361111 2 1 0.000011741 0.000007141 -0.000136905 3 1 -0.000082688 -0.000044302 0.000036775 4 6 0.000330211 -0.000371550 0.000472381 5 1 -0.000249539 0.000206795 -0.000589119 6 1 -0.000102290 0.000067213 0.000130673 7 6 0.000263462 -0.000401641 -0.000356209 8 1 -0.000006124 0.000199878 0.000009682 9 1 0.000086997 0.000337326 0.000445769 10 6 -0.000015927 0.000281305 -0.000340067 11 1 -0.000063227 -0.000103736 0.000205404 12 6 -0.000196428 -0.000063477 -0.000188436 13 1 0.000091772 0.000063381 0.000366359 14 1 -0.000006914 -0.000102487 -0.000148756 15 6 -0.000047857 0.000126575 -0.000090937 16 1 -0.000010635 -0.000105898 -0.000177726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589119 RMS 0.000224531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000783383 RMS 0.000192691 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 1.13D+00 RLast= 2.97D-01 DXMaxT set to 8.91D-01 Eigenvalues --- 0.00181 0.00339 0.00577 0.01660 0.01824 Eigenvalues --- 0.03192 0.03203 0.03443 0.03858 0.04110 Eigenvalues --- 0.04252 0.05438 0.05568 0.09288 0.09757 Eigenvalues --- 0.12810 0.13935 0.15957 0.15995 0.16000 Eigenvalues --- 0.16000 0.16006 0.16116 0.21761 0.21959 Eigenvalues --- 0.22405 0.24162 0.30541 0.30887 0.32422 Eigenvalues --- 0.35097 0.35188 0.35251 0.35362 0.36361 Eigenvalues --- 0.36590 0.36798 0.36835 0.36990 0.37213 Eigenvalues --- 0.63046 0.641711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.49782343D-05. Quartic linear search produced a step of 0.22535. Iteration 1 RMS(Cart)= 0.03102914 RMS(Int)= 0.00038524 Iteration 2 RMS(Cart)= 0.00060755 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03102 -0.00003 0.00006 -0.00009 -0.00003 2.03100 R2 2.02832 0.00009 -0.00002 0.00022 0.00019 2.02851 R3 2.48747 0.00014 -0.00005 0.00023 0.00017 2.48764 R4 2.04902 0.00024 -0.00014 0.00066 0.00052 2.04954 R5 2.05140 -0.00016 -0.00007 -0.00050 -0.00057 2.05083 R6 2.93873 0.00010 -0.00033 0.00030 -0.00003 2.93870 R7 2.85199 0.00017 -0.00027 0.00070 0.00044 2.85242 R8 2.05047 0.00001 0.00011 0.00000 0.00011 2.05058 R9 2.04882 0.00029 0.00009 0.00072 0.00081 2.04963 R10 2.85457 -0.00016 -0.00041 -0.00060 -0.00101 2.85357 R11 2.03226 0.00017 0.00006 0.00042 0.00048 2.03275 R12 2.48789 -0.00012 0.00025 -0.00039 -0.00014 2.48775 R13 2.03111 -0.00001 0.00004 -0.00007 -0.00003 2.03108 R14 2.02827 0.00009 0.00004 0.00019 0.00024 2.02850 R15 2.03241 0.00013 -0.00007 0.00044 0.00037 2.03279 A1 2.02955 -0.00001 0.00000 -0.00004 -0.00004 2.02951 A2 2.12733 -0.00009 0.00008 -0.00065 -0.00057 2.12675 A3 2.12631 0.00009 -0.00008 0.00068 0.00060 2.12691 A4 1.88710 -0.00025 0.00068 -0.00266 -0.00198 1.88512 A5 1.89418 0.00046 -0.00196 0.00470 0.00274 1.89692 A6 1.91039 -0.00006 0.00022 0.00048 0.00071 1.91110 A7 1.88944 0.00008 0.00039 -0.00035 0.00004 1.88948 A8 1.91651 0.00012 0.00018 0.00018 0.00035 1.91686 A9 1.96450 -0.00035 0.00048 -0.00235 -0.00188 1.96262 A10 1.89208 0.00004 -0.00011 -0.00204 -0.00215 1.88993 A11 1.89373 0.00050 -0.00117 0.00463 0.00346 1.89720 A12 1.96562 -0.00078 0.00125 -0.00368 -0.00243 1.96318 A13 1.88654 -0.00030 0.00075 -0.00242 -0.00166 1.88488 A14 1.91647 0.00034 -0.00040 0.00043 0.00003 1.91649 A15 1.90765 0.00022 -0.00034 0.00309 0.00276 1.91041 A16 2.02711 -0.00014 -0.00055 -0.00078 -0.00133 2.02577 A17 2.16995 0.00015 0.00024 0.00079 0.00103 2.17098 A18 2.08609 -0.00002 0.00031 0.00002 0.00033 2.08642 A19 2.12689 -0.00005 0.00024 -0.00039 -0.00016 2.12672 A20 2.12709 0.00001 -0.00008 0.00007 -0.00002 2.12707 A21 2.02921 0.00004 -0.00014 0.00031 0.00015 2.02936 A22 2.17241 0.00005 -0.00054 0.00014 -0.00040 2.17200 A23 2.08659 -0.00005 0.00036 -0.00032 0.00004 2.08663 A24 2.02418 0.00000 0.00018 0.00017 0.00034 2.02452 D1 0.00979 0.00013 0.00191 0.00573 0.00764 0.01743 D2 -3.13647 0.00009 0.00012 0.00329 0.00340 -3.13307 D3 -3.13314 0.00004 0.00241 0.00104 0.00346 -3.12968 D4 0.00378 -0.00001 0.00062 -0.00140 -0.00078 0.00301 D5 1.08943 0.00005 -0.00511 0.00967 0.00456 1.09399 D6 -0.95542 0.00011 -0.00530 0.01113 0.00582 -0.94959 D7 -3.06960 -0.00001 -0.00487 0.00640 0.00153 -3.06807 D8 3.13373 0.00005 -0.00515 0.00887 0.00372 3.13745 D9 1.08889 0.00011 -0.00534 0.01033 0.00499 1.09388 D10 -1.02529 -0.00001 -0.00491 0.00560 0.00069 -1.02460 D11 -1.02780 0.00003 -0.00435 0.00734 0.00299 -1.02481 D12 -3.07264 0.00009 -0.00454 0.00880 0.00425 -3.06839 D13 1.09636 -0.00003 -0.00411 0.00407 -0.00004 1.09632 D14 -0.14697 -0.00031 -0.02356 -0.02491 -0.04846 -0.19543 D15 2.99915 -0.00026 -0.02182 -0.02255 -0.04437 2.95478 D16 -2.21601 -0.00005 -0.02462 -0.02206 -0.04668 -2.26270 D17 0.93010 0.00000 -0.02289 -0.01970 -0.04259 0.88751 D18 1.96099 0.00001 -0.02556 -0.02017 -0.04574 1.91525 D19 -1.17608 0.00005 -0.02383 -0.01781 -0.04164 -1.21772 D20 -1.26095 0.00023 0.01173 0.01798 0.02971 -1.23124 D21 1.87107 0.00023 0.01122 0.02110 0.03231 1.90339 D22 0.84932 0.00000 0.01215 0.01321 0.02537 0.87468 D23 -2.30185 0.00000 0.01164 0.01633 0.02797 -2.27387 D24 2.91601 -0.00004 0.01263 0.01238 0.02501 2.94102 D25 -0.23515 -0.00004 0.01212 0.01550 0.02762 -0.20754 D26 0.01084 0.00033 -0.00202 0.00870 0.00668 0.01752 D27 -3.13132 0.00013 0.00021 -0.00131 -0.00109 -3.13242 D28 -3.14063 0.00033 -0.00256 0.01192 0.00936 -3.13126 D29 0.00040 0.00013 -0.00032 0.00191 0.00159 0.00199 Item Value Threshold Converged? Maximum Force 0.000783 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.114290 0.001800 NO RMS Displacement 0.031052 0.001200 NO Predicted change in Energy=-2.803664D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.756807 0.029288 -0.072538 2 1 0 -3.211410 0.961725 0.208526 3 1 0 -3.377355 -0.843467 0.001606 4 6 0 -0.582565 1.147548 -0.602982 5 1 0 -1.149852 2.063979 -0.482028 6 1 0 -0.124158 1.164029 -1.586527 7 6 0 0.550173 1.118540 0.462093 8 1 0 0.092303 1.106320 1.445806 9 1 0 1.132841 2.029204 0.374981 10 6 0 1.459153 -0.077112 0.305897 11 1 0 1.033547 -1.031163 0.562298 12 6 0 2.702787 -0.014868 -0.121392 13 1 0 3.168018 0.919208 -0.378798 14 1 0 3.311146 -0.893180 -0.224999 15 6 0 -1.510246 -0.037824 -0.490271 16 1 0 -1.094831 -0.989905 -0.769756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074756 0.000000 3 H 1.073442 1.824575 0.000000 4 C 2.501841 2.757518 3.484325 0.000000 5 H 2.624872 2.437591 3.694443 1.084569 0.000000 6 H 3.242012 3.576908 4.139504 1.085251 1.755527 7 C 3.522559 3.773380 4.414408 1.555095 2.162245 8 H 3.403351 3.530763 4.233900 2.157470 2.485278 9 H 4.396510 4.476576 5.360365 2.162485 2.438517 10 C 4.234248 4.785690 4.906293 2.548424 3.465834 11 H 3.986773 4.702810 4.450355 2.952368 3.929090 12 C 5.459991 6.003358 6.137575 3.518050 4.392549 13 H 5.999109 6.406548 6.789230 3.764209 4.468239 14 H 6.139565 6.795025 6.692524 4.412304 5.358299 15 C 1.316405 2.093174 2.092153 1.509438 2.132492 16 H 2.070515 3.040691 2.413786 2.204299 3.067901 6 7 8 9 10 6 H 0.000000 7 C 2.157228 0.000000 8 H 3.040597 1.085120 0.000000 9 H 2.485173 1.084619 1.755306 0.000000 10 C 2.761987 1.510042 2.137331 2.132562 0.000000 11 H 3.282772 2.205656 2.497070 3.067701 1.075683 12 C 3.395296 2.501762 3.244656 2.624756 1.316463 13 H 3.515248 2.756800 3.581091 2.437666 2.093247 14 H 4.229324 3.484550 4.141321 3.693957 2.092295 15 C 2.137163 2.547450 2.761453 3.465136 3.074534 16 H 2.499750 2.944321 3.272943 3.922749 2.917713 11 12 13 14 15 11 H 0.000000 12 C 2.070422 0.000000 13 H 3.040654 1.074801 0.000000 14 H 2.413780 1.073438 1.824526 0.000000 15 C 2.926689 4.229213 4.776451 4.903858 0.000000 16 H 2.511187 3.974037 4.687157 4.440580 1.075704 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724227 -0.372956 0.194811 2 1 0 -3.168772 0.560841 0.487222 3 1 0 -3.330514 -1.249247 0.324457 4 6 0 -0.598889 0.752993 -0.493944 5 1 0 -1.165941 1.666831 -0.353793 6 1 0 -0.204302 0.754670 -1.504917 7 6 0 0.599676 0.753469 0.496895 8 1 0 0.205595 0.756059 1.507924 9 1 0 1.166976 1.667103 0.356036 10 6 0 1.508100 -0.437377 0.304856 11 1 0 1.108738 -1.389893 0.605383 12 6 0 2.721316 -0.372952 -0.202127 13 1 0 3.160345 0.559902 -0.505825 14 1 0 3.330101 -1.248014 -0.328294 15 6 0 -1.506258 -0.437655 -0.300453 16 1 0 -1.100534 -1.391385 -0.588422 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8634651 1.6614359 1.5555843 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5074948632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691525588 A.U. after 10 cycles Convg = 0.4925D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047807 -0.000027940 -0.000108355 2 1 0.000016034 0.000009369 0.000042865 3 1 0.000015828 -0.000000817 0.000054875 4 6 0.000261657 0.000025484 -0.000025368 5 1 -0.000081427 0.000005287 -0.000187708 6 1 -0.000066841 0.000046672 -0.000043885 7 6 -0.000056664 -0.000170533 0.000003707 8 1 0.000015851 0.000061292 0.000097161 9 1 0.000015601 -0.000022954 0.000131023 10 6 0.000127555 0.000172474 -0.000052412 11 1 -0.000037779 0.000036162 -0.000062190 12 6 0.000094955 -0.000016727 0.000314155 13 1 -0.000050487 -0.000015207 -0.000082772 14 1 -0.000063319 -0.000025061 -0.000169410 15 6 -0.000083280 -0.000083825 0.000087199 16 1 -0.000059877 0.000006324 0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314155 RMS 0.000095272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000203554 RMS 0.000074818 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Trust test= 1.10D+00 RLast= 1.31D-01 DXMaxT set to 8.91D-01 Eigenvalues --- 0.00176 0.00317 0.00577 0.01666 0.01815 Eigenvalues --- 0.03201 0.03207 0.03526 0.03867 0.04118 Eigenvalues --- 0.04447 0.05436 0.05515 0.09266 0.09670 Eigenvalues --- 0.12792 0.13740 0.15956 0.15978 0.16000 Eigenvalues --- 0.16000 0.16012 0.16105 0.21692 0.21975 Eigenvalues --- 0.22389 0.23674 0.30541 0.30818 0.32516 Eigenvalues --- 0.35089 0.35205 0.35223 0.35410 0.36362 Eigenvalues --- 0.36642 0.36802 0.36835 0.36994 0.37230 Eigenvalues --- 0.63052 0.641741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.00763238D-06. Quartic linear search produced a step of 0.13155. Iteration 1 RMS(Cart)= 0.00971948 RMS(Int)= 0.00003178 Iteration 2 RMS(Cart)= 0.00004504 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03100 0.00001 0.00000 0.00007 0.00006 2.03106 R2 2.02851 0.00000 0.00003 -0.00007 -0.00004 2.02847 R3 2.48764 0.00001 0.00002 -0.00004 -0.00002 2.48762 R4 2.04954 0.00003 0.00007 -0.00001 0.00006 2.04960 R5 2.05083 0.00001 -0.00008 0.00009 0.00001 2.05084 R6 2.93870 0.00016 0.00000 0.00027 0.00027 2.93897 R7 2.85242 0.00018 0.00006 0.00060 0.00066 2.85308 R8 2.05058 0.00008 0.00001 0.00027 0.00029 2.05087 R9 2.04963 -0.00002 0.00011 -0.00020 -0.00009 2.04954 R10 2.85357 -0.00007 -0.00013 -0.00029 -0.00042 2.85315 R11 2.03275 -0.00003 0.00006 -0.00012 -0.00006 2.03269 R12 2.48775 -0.00004 -0.00002 -0.00006 -0.00007 2.48768 R13 2.03108 -0.00002 0.00000 -0.00004 -0.00004 2.03104 R14 2.02850 0.00000 0.00003 -0.00005 -0.00002 2.02849 R15 2.03279 -0.00003 0.00005 -0.00006 -0.00001 2.03277 A1 2.02951 0.00000 -0.00001 0.00004 0.00003 2.02954 A2 2.12675 -0.00002 -0.00008 -0.00005 -0.00013 2.12663 A3 2.12691 0.00001 0.00008 0.00002 0.00010 2.12701 A4 1.88512 -0.00009 -0.00026 -0.00070 -0.00096 1.88416 A5 1.89692 0.00016 0.00036 0.00062 0.00098 1.89791 A6 1.91110 -0.00008 0.00009 -0.00065 -0.00055 1.91055 A7 1.88948 0.00007 0.00001 0.00094 0.00095 1.89043 A8 1.91686 0.00006 0.00005 0.00079 0.00084 1.91770 A9 1.96262 -0.00012 -0.00025 -0.00099 -0.00124 1.96138 A10 1.88993 0.00007 -0.00028 0.00082 0.00054 1.89047 A11 1.89720 0.00014 0.00046 0.00033 0.00078 1.89798 A12 1.96318 -0.00020 -0.00032 -0.00095 -0.00127 1.96191 A13 1.88488 -0.00009 -0.00022 -0.00041 -0.00063 1.88425 A14 1.91649 0.00011 0.00000 0.00085 0.00085 1.91735 A15 1.91041 -0.00002 0.00036 -0.00062 -0.00026 1.91015 A16 2.02577 -0.00009 -0.00018 -0.00050 -0.00067 2.02510 A17 2.17098 0.00011 0.00013 0.00047 0.00061 2.17158 A18 2.08642 -0.00002 0.00004 0.00001 0.00005 2.08647 A19 2.12672 -0.00002 -0.00002 -0.00004 -0.00007 2.12666 A20 2.12707 0.00000 0.00000 -0.00002 -0.00003 2.12705 A21 2.02936 0.00002 0.00002 0.00010 0.00012 2.02948 A22 2.17200 -0.00002 -0.00005 -0.00026 -0.00032 2.17169 A23 2.08663 -0.00004 0.00001 -0.00026 -0.00026 2.08637 A24 2.02452 0.00006 0.00005 0.00052 0.00057 2.02509 D1 0.01743 -0.00003 0.00100 -0.00135 -0.00034 0.01709 D2 -3.13307 -0.00004 0.00045 -0.00124 -0.00079 -3.13386 D3 -3.12968 0.00005 0.00045 0.00118 0.00163 -3.12805 D4 0.00301 0.00004 -0.00010 0.00129 0.00118 0.00419 D5 1.09399 0.00000 0.00060 0.00955 0.01015 1.10413 D6 -0.94959 -0.00001 0.00077 0.00940 0.01017 -0.93942 D7 -3.06807 0.00005 0.00020 0.01058 0.01078 -3.05729 D8 3.13745 0.00002 0.00049 0.00957 0.01006 -3.13567 D9 1.09388 0.00001 0.00066 0.00943 0.01009 1.10396 D10 -1.02460 0.00006 0.00009 0.01060 0.01070 -1.01391 D11 -1.02481 0.00006 0.00039 0.01058 0.01097 -1.01384 D12 -3.06839 0.00005 0.00056 0.01043 0.01099 -3.05739 D13 1.09632 0.00011 -0.00001 0.01161 0.01160 1.10792 D14 -0.19543 -0.00008 -0.00638 -0.00442 -0.01080 -0.20623 D15 2.95478 -0.00008 -0.00584 -0.00452 -0.01036 2.94442 D16 -2.26270 0.00004 -0.00614 -0.00365 -0.00979 -2.27249 D17 0.88751 0.00005 -0.00560 -0.00375 -0.00936 0.87816 D18 1.91525 -0.00001 -0.00602 -0.00474 -0.01075 1.90450 D19 -1.21772 0.00000 -0.00548 -0.00484 -0.01031 -1.22804 D20 -1.23124 0.00005 0.00391 0.00405 0.00796 -1.22329 D21 1.90339 -0.00002 0.00425 0.00146 0.00571 1.90910 D22 0.87468 0.00007 0.00334 0.00506 0.00839 0.88308 D23 -2.27387 0.00000 0.00368 0.00247 0.00615 -2.26773 D24 2.94102 0.00001 0.00329 0.00469 0.00798 2.94900 D25 -0.20754 -0.00005 0.00363 0.00210 0.00573 -0.20180 D26 0.01752 -0.00005 0.00088 -0.00214 -0.00127 0.01625 D27 -3.13242 0.00019 -0.00014 0.00497 0.00483 -3.12759 D28 -3.13126 -0.00012 0.00123 -0.00482 -0.00359 -3.13485 D29 0.00199 0.00012 0.00021 0.00230 0.00251 0.00449 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.030410 0.001800 NO RMS Displacement 0.009721 0.001200 NO Predicted change in Energy=-4.420351D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.757436 0.033609 -0.066556 2 1 0 -3.206035 0.967895 0.218120 3 1 0 -3.381052 -0.836551 0.011904 4 6 0 -0.581433 1.143123 -0.608481 5 1 0 -1.146485 2.061838 -0.494301 6 1 0 -0.120577 1.153727 -1.590970 7 6 0 0.547690 1.114775 0.460647 8 1 0 0.086821 1.098069 1.443060 9 1 0 1.128031 2.027368 0.378977 10 6 0 1.460635 -0.077269 0.302145 11 1 0 1.034233 -1.034161 0.546205 12 6 0 2.707278 -0.009545 -0.115310 13 1 0 3.172212 0.927185 -0.363346 14 1 0 3.316676 -0.886384 -0.225016 15 6 0 -1.513619 -0.038739 -0.491501 16 1 0 -1.104195 -0.992616 -0.773658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074790 0.000000 3 H 1.073420 1.824604 0.000000 4 C 2.501938 2.757265 3.484516 0.000000 5 H 2.625232 2.438443 3.694616 1.084600 0.000000 6 H 3.245231 3.581535 4.142596 1.085258 1.754946 7 C 3.517204 3.764419 4.409542 1.555236 2.163119 8 H 3.391433 3.515726 4.221031 2.158104 2.490635 9 H 4.389809 4.464581 5.354306 2.163153 2.436642 10 C 4.235606 4.783016 4.909448 2.547281 3.465138 11 H 3.986522 4.700611 4.451884 2.946903 3.927262 12 C 5.465101 6.002819 6.145558 3.519585 4.391554 13 H 6.003939 6.404826 6.796826 3.767833 4.467183 14 H 6.145432 6.795623 6.702102 4.411485 5.355776 15 C 1.316394 2.093120 2.092183 1.509785 2.132421 16 H 2.070347 3.040553 2.413616 2.204982 3.067494 6 7 8 9 10 6 H 0.000000 7 C 2.158062 0.000000 8 H 3.041619 1.085271 0.000000 9 H 2.490574 1.084569 1.754989 0.000000 10 C 2.756713 1.509821 2.137866 2.132141 0.000000 11 H 3.269243 2.204987 2.499668 3.067527 1.075651 12 C 3.395222 2.501927 3.243781 2.624377 1.316424 13 H 3.521482 2.757221 3.579377 2.437237 2.093155 14 H 4.224049 3.484545 4.141557 3.693904 2.092236 15 C 2.138076 2.546797 2.756132 3.464800 3.078562 16 H 2.498458 2.948446 3.271593 3.928321 2.928065 11 12 13 14 15 11 H 0.000000 12 C 2.070391 0.000000 13 H 3.040578 1.074779 0.000000 14 H 2.413746 1.073428 1.824565 0.000000 15 C 2.925619 4.237728 4.786067 4.911340 0.000000 16 H 2.513292 3.990886 4.705491 4.456051 1.075696 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.724725 -0.368370 -0.199153 2 1 0 3.162942 0.566878 -0.496561 3 1 0 3.334060 -1.242148 -0.331260 4 6 0 0.597818 0.749602 0.498056 5 1 0 1.162926 1.665464 0.363117 6 1 0 0.200363 0.747449 1.507912 7 6 0 -0.597095 0.748449 -0.497403 8 1 0 -0.199678 0.744500 -1.507283 9 1 0 -1.162648 1.664247 -0.364157 10 6 0 -1.509085 -0.438599 -0.300551 11 1 0 -1.107867 -1.394701 -0.586766 12 6 0 -2.726043 -0.367729 0.196403 13 1 0 -3.165647 0.568463 0.488708 14 1 0 -3.335304 -1.241285 0.330380 15 6 0 1.509771 -0.437696 0.302817 16 1 0 1.110308 -1.392808 0.594900 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9082994 1.6584758 1.5544495 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4918929033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691529893 A.U. after 12 cycles Convg = 0.7119D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007747 0.000010064 0.000038689 2 1 -0.000008953 -0.000001041 -0.000027163 3 1 -0.000002698 -0.000006979 0.000010914 4 6 0.000046276 0.000010464 0.000060479 5 1 -0.000038966 -0.000003699 -0.000029665 6 1 -0.000023219 -0.000014722 0.000035720 7 6 0.000036182 0.000019697 -0.000001935 8 1 -0.000004064 0.000008427 -0.000047294 9 1 0.000030626 0.000036430 0.000049492 10 6 0.000025107 0.000012110 -0.000000975 11 1 0.000009268 -0.000023683 0.000013911 12 6 -0.000052364 -0.000023867 -0.000127977 13 1 0.000018043 0.000009491 0.000064172 14 1 0.000006989 -0.000003115 0.000031302 15 6 -0.000027064 -0.000029885 -0.000095411 16 1 -0.000007414 0.000000308 0.000025741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127977 RMS 0.000035376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070533 RMS 0.000026279 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 9.74D-01 RLast= 4.48D-02 DXMaxT set to 8.91D-01 Eigenvalues --- 0.00192 0.00273 0.00580 0.01673 0.01788 Eigenvalues --- 0.03198 0.03206 0.03619 0.03914 0.04117 Eigenvalues --- 0.04845 0.05438 0.05506 0.09229 0.09550 Eigenvalues --- 0.12765 0.13394 0.15952 0.15979 0.16000 Eigenvalues --- 0.16001 0.16017 0.16105 0.21566 0.21987 Eigenvalues --- 0.22363 0.23448 0.30538 0.30773 0.32450 Eigenvalues --- 0.35095 0.35207 0.35213 0.35533 0.36366 Eigenvalues --- 0.36656 0.36802 0.36834 0.36997 0.37224 Eigenvalues --- 0.63051 0.641411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.25000512D-07. Quartic linear search produced a step of -0.02486. Iteration 1 RMS(Cart)= 0.00296099 RMS(Int)= 0.00000374 Iteration 2 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03106 0.00000 0.00000 0.00000 0.00000 2.03106 R2 2.02847 0.00001 0.00000 0.00001 0.00001 2.02848 R3 2.48762 0.00003 0.00000 0.00002 0.00002 2.48765 R4 2.04960 0.00001 0.00000 0.00004 0.00003 2.04963 R5 2.05084 -0.00004 0.00000 -0.00009 -0.00009 2.05075 R6 2.93897 0.00004 -0.00001 0.00008 0.00008 2.93905 R7 2.85308 0.00005 -0.00002 0.00020 0.00018 2.85326 R8 2.05087 -0.00004 -0.00001 -0.00008 -0.00009 2.05077 R9 2.04954 0.00004 0.00000 0.00009 0.00009 2.04963 R10 2.85315 0.00003 0.00001 0.00009 0.00010 2.85324 R11 2.03269 0.00002 0.00000 0.00005 0.00005 2.03274 R12 2.48768 -0.00002 0.00000 -0.00001 -0.00001 2.48767 R13 2.03104 0.00000 0.00000 0.00001 0.00001 2.03105 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03277 -0.00001 0.00000 -0.00003 -0.00003 2.03275 A1 2.02954 0.00000 0.00000 -0.00001 -0.00001 2.02954 A2 2.12663 0.00000 0.00000 0.00003 0.00003 2.12665 A3 2.12701 0.00000 0.00000 -0.00002 -0.00002 2.12699 A4 1.88416 0.00000 0.00002 -0.00011 -0.00008 1.88408 A5 1.89791 0.00004 -0.00002 0.00053 0.00050 1.89841 A6 1.91055 -0.00005 0.00001 -0.00026 -0.00024 1.91030 A7 1.89043 -0.00003 -0.00002 -0.00009 -0.00011 1.89031 A8 1.91770 -0.00001 -0.00002 -0.00017 -0.00019 1.91751 A9 1.96138 0.00004 0.00003 0.00010 0.00013 1.96151 A10 1.89047 -0.00002 -0.00001 -0.00018 -0.00019 1.89028 A11 1.89798 0.00006 -0.00002 0.00052 0.00050 1.89848 A12 1.96191 -0.00007 0.00003 -0.00046 -0.00042 1.96149 A13 1.88425 -0.00002 0.00002 -0.00018 -0.00017 1.88408 A14 1.91735 0.00004 -0.00002 0.00022 0.00019 1.91754 A15 1.91015 0.00001 0.00001 0.00009 0.00010 1.91024 A16 2.02510 0.00001 0.00002 0.00006 0.00008 2.02518 A17 2.17158 0.00001 -0.00002 0.00006 0.00005 2.17163 A18 2.08647 -0.00002 0.00000 -0.00012 -0.00012 2.08634 A19 2.12666 0.00000 0.00000 -0.00001 0.00000 2.12665 A20 2.12705 -0.00001 0.00000 -0.00004 -0.00004 2.12701 A21 2.02948 0.00001 0.00000 0.00004 0.00004 2.02952 A22 2.17169 -0.00001 0.00001 -0.00007 -0.00006 2.17163 A23 2.08637 -0.00001 0.00001 -0.00008 -0.00007 2.08630 A24 2.02509 0.00002 -0.00001 0.00014 0.00012 2.02521 D1 0.01709 0.00003 0.00001 0.00084 0.00084 0.01793 D2 -3.13386 0.00002 0.00002 0.00004 0.00006 -3.13380 D3 -3.12805 0.00002 -0.00004 0.00066 0.00062 -3.12743 D4 0.00419 0.00000 -0.00003 -0.00013 -0.00016 0.00403 D5 1.10413 0.00000 -0.00025 0.00312 0.00287 1.10700 D6 -0.93942 0.00000 -0.00025 0.00315 0.00290 -0.93652 D7 -3.05729 0.00000 -0.00027 0.00298 0.00271 -3.05458 D8 -3.13567 0.00001 -0.00025 0.00323 0.00298 -3.13269 D9 1.10396 0.00001 -0.00025 0.00326 0.00301 1.10697 D10 -1.01391 0.00001 -0.00027 0.00309 0.00282 -1.01109 D11 -1.01384 0.00001 -0.00027 0.00302 0.00274 -1.01109 D12 -3.05739 0.00001 -0.00027 0.00305 0.00278 -3.05462 D13 1.10792 0.00000 -0.00029 0.00287 0.00258 1.11051 D14 -0.20623 -0.00002 0.00027 0.00234 0.00261 -0.20362 D15 2.94442 -0.00001 0.00026 0.00311 0.00337 2.94779 D16 -2.27249 0.00001 0.00024 0.00273 0.00298 -2.26952 D17 0.87816 0.00003 0.00023 0.00350 0.00373 0.88189 D18 1.90450 0.00002 0.00027 0.00290 0.00317 1.90766 D19 -1.22804 0.00004 0.00026 0.00367 0.00392 -1.22411 D20 -1.22329 0.00003 -0.00020 0.00011 -0.00008 -1.22337 D21 1.90910 0.00003 -0.00014 -0.00014 -0.00028 1.90882 D22 0.88308 -0.00001 -0.00021 -0.00027 -0.00048 0.88260 D23 -2.26773 -0.00001 -0.00015 -0.00052 -0.00067 -2.26840 D24 2.94900 -0.00001 -0.00020 -0.00031 -0.00051 2.94849 D25 -0.20180 -0.00001 -0.00014 -0.00056 -0.00070 -0.20250 D26 0.01625 0.00006 0.00003 0.00152 0.00155 0.01781 D27 -3.12759 -0.00003 -0.00012 -0.00032 -0.00044 -3.12802 D28 -3.13485 0.00006 0.00009 0.00127 0.00136 -3.13350 D29 0.00449 -0.00003 -0.00006 -0.00058 -0.00064 0.00386 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.011711 0.001800 NO RMS Displacement 0.002960 0.001200 NO Predicted change in Energy=-4.152985D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759245 0.035143 -0.067891 2 1 0 -3.208227 0.970567 0.212409 3 1 0 -3.383390 -0.834515 0.011980 4 6 0 -0.581254 1.141975 -0.607584 5 1 0 -1.145887 2.061119 -0.494617 6 1 0 -0.120418 1.151165 -1.590045 7 6 0 0.548004 1.113728 0.461462 8 1 0 0.087055 1.095368 1.443754 9 1 0 1.127597 2.026982 0.381219 10 6 0 1.461888 -0.077420 0.301166 11 1 0 1.036411 -1.035014 0.544200 12 6 0 2.708257 -0.008261 -0.116850 13 1 0 3.172766 0.929245 -0.362762 14 1 0 3.318382 -0.884485 -0.227433 15 6 0 -1.514437 -0.039126 -0.489630 16 1 0 -1.104759 -0.994148 -0.767461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074788 0.000000 3 H 1.073425 1.824602 0.000000 4 C 2.501997 2.757309 3.484585 0.000000 5 H 2.624804 2.437711 3.694287 1.084619 0.000000 6 H 3.244359 3.579946 4.142027 1.085211 1.754869 7 C 3.518730 3.767200 4.410618 1.555276 2.163540 8 H 3.392723 3.520038 4.221186 2.157961 2.492008 9 H 4.390520 4.465857 5.354765 2.163595 2.436593 10 C 4.238731 4.787079 4.912590 2.546995 3.465128 11 H 3.990851 4.706313 4.456242 2.946647 3.927799 12 C 5.467893 6.005938 6.148776 3.519196 4.390838 13 H 6.006257 6.406996 6.799593 3.768005 4.466463 14 H 6.148880 6.799360 6.706233 4.411147 5.355153 15 C 1.316407 2.093146 2.092186 1.509881 2.132342 16 H 2.070305 3.040530 2.413539 2.205139 3.067702 6 7 8 9 10 6 H 0.000000 7 C 2.157979 0.000000 8 H 3.041396 1.085223 0.000000 9 H 2.492084 1.084619 1.754882 0.000000 10 C 2.754958 1.509872 2.138014 2.132292 0.000000 11 H 3.266900 2.205103 2.499800 3.067686 1.075678 12 C 3.393519 2.501998 3.244099 2.624646 1.316418 13 H 3.521440 2.757309 3.579484 2.437468 2.093151 14 H 4.222077 3.484598 4.141757 3.694135 2.092210 15 C 2.137988 2.547020 2.754963 3.465187 3.079827 16 H 2.499588 2.947036 3.267410 3.928118 2.927462 11 12 13 14 15 11 H 0.000000 12 C 2.070333 0.000000 13 H 3.040544 1.074783 0.000000 14 H 2.413601 1.073429 1.824591 0.000000 15 C 2.927016 4.239228 4.787871 4.913198 0.000000 16 H 2.511321 3.991786 4.707489 4.457335 1.075683 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.726675 -0.366727 -0.197718 2 1 0 3.165623 0.569826 -0.489886 3 1 0 3.336475 -1.239874 -0.331876 4 6 0 0.597487 0.748039 0.497873 5 1 0 1.162287 1.664423 0.365063 6 1 0 0.199839 0.743621 1.507596 7 6 0 -0.597360 0.747834 -0.497728 8 1 0 -0.199673 0.743079 -1.507446 9 1 0 -1.162274 1.664201 -0.365279 10 6 0 -1.510209 -0.438506 -0.300194 11 1 0 -1.109804 -1.395080 -0.586068 12 6 0 -2.726942 -0.366627 0.197149 13 1 0 -3.166303 0.570129 0.488025 14 1 0 -3.336898 -1.239688 0.331199 15 6 0 1.510413 -0.438328 0.300787 16 1 0 1.110351 -1.394751 0.587664 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9277227 1.6570261 1.5533402 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4755145931 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691530317 A.U. after 9 cycles Convg = 0.2582D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007926 0.000009786 0.000002060 2 1 0.000001689 -0.000005095 -0.000003089 3 1 -0.000006547 -0.000002106 -0.000006930 4 6 -0.000003147 0.000004103 -0.000018277 5 1 -0.000007255 -0.000003921 0.000001845 6 1 0.000000955 0.000005824 -0.000002266 7 6 -0.000001063 -0.000010901 -0.000000053 8 1 0.000006013 -0.000001141 -0.000002021 9 1 -0.000002304 0.000000715 -0.000005008 10 6 0.000000866 0.000007087 0.000002050 11 1 0.000001550 -0.000005234 -0.000006611 12 6 0.000005124 0.000004844 0.000031563 13 1 -0.000004750 -0.000002642 -0.000007929 14 1 -0.000004333 -0.000003503 -0.000012205 15 6 0.000022014 0.000001007 0.000028474 16 1 -0.000000885 0.000001177 -0.000001601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031563 RMS 0.000008791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013907 RMS 0.000005052 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 Trust test= 1.02D+00 RLast= 1.21D-02 DXMaxT set to 8.91D-01 Eigenvalues --- 0.00181 0.00263 0.00557 0.01723 0.01811 Eigenvalues --- 0.03181 0.03293 0.03597 0.03998 0.04111 Eigenvalues --- 0.05151 0.05437 0.05517 0.09213 0.09541 Eigenvalues --- 0.12875 0.13238 0.15936 0.15983 0.15998 Eigenvalues --- 0.16001 0.16003 0.16101 0.21622 0.21992 Eigenvalues --- 0.22710 0.23583 0.30589 0.30792 0.32535 Eigenvalues --- 0.35097 0.35205 0.35227 0.35587 0.36367 Eigenvalues --- 0.36654 0.36802 0.36827 0.36994 0.37214 Eigenvalues --- 0.63044 0.640941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.41652385D-08. Quartic linear search produced a step of 0.01992. Iteration 1 RMS(Cart)= 0.00093770 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03106 -0.00001 0.00000 -0.00002 -0.00002 2.03104 R2 2.02848 0.00000 0.00000 0.00001 0.00002 2.02849 R3 2.48765 0.00001 0.00000 0.00002 0.00002 2.48767 R4 2.04963 0.00000 0.00000 0.00001 0.00001 2.04964 R5 2.05075 0.00000 0.00000 0.00001 0.00000 2.05076 R6 2.93905 0.00000 0.00000 0.00000 0.00000 2.93904 R7 2.85326 -0.00001 0.00000 -0.00002 -0.00002 2.85324 R8 2.05077 0.00000 0.00000 -0.00002 -0.00002 2.05075 R9 2.04963 0.00000 0.00000 0.00001 0.00001 2.04964 R10 2.85324 0.00000 0.00000 0.00001 0.00001 2.85325 R11 2.03274 0.00000 0.00000 0.00001 0.00001 2.03275 R12 2.48767 -0.00001 0.00000 -0.00001 -0.00001 2.48766 R13 2.03105 0.00000 0.00000 0.00000 0.00000 2.03104 R14 2.02849 0.00000 0.00000 0.00001 0.00001 2.02849 R15 2.03275 0.00000 0.00000 0.00000 0.00000 2.03274 A1 2.02954 0.00000 0.00000 -0.00001 -0.00001 2.02953 A2 2.12665 0.00000 0.00000 0.00000 0.00000 2.12666 A3 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A4 1.88408 0.00000 0.00000 0.00000 0.00000 1.88407 A5 1.89841 0.00001 0.00001 0.00010 0.00011 1.89852 A6 1.91030 0.00000 0.00000 -0.00008 -0.00008 1.91022 A7 1.89031 0.00000 0.00000 -0.00001 -0.00001 1.89030 A8 1.91751 0.00001 0.00000 0.00003 0.00003 1.91754 A9 1.96151 -0.00001 0.00000 -0.00004 -0.00004 1.96147 A10 1.89028 0.00000 0.00000 0.00002 0.00002 1.89029 A11 1.89848 0.00000 0.00001 0.00000 0.00001 1.89850 A12 1.96149 0.00000 -0.00001 -0.00003 -0.00004 1.96145 A13 1.88408 0.00000 0.00000 -0.00001 -0.00001 1.88407 A14 1.91754 0.00000 0.00000 -0.00001 0.00000 1.91754 A15 1.91024 0.00000 0.00000 0.00003 0.00003 1.91027 A16 2.02518 0.00001 0.00000 0.00005 0.00005 2.02523 A17 2.17163 0.00000 0.00000 -0.00001 -0.00001 2.17162 A18 2.08634 -0.00001 0.00000 -0.00004 -0.00005 2.08629 A19 2.12665 0.00000 0.00000 0.00000 0.00000 2.12665 A20 2.12701 0.00000 0.00000 -0.00001 -0.00001 2.12700 A21 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 A22 2.17163 0.00000 0.00000 0.00000 0.00000 2.17163 A23 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A24 2.02521 0.00000 0.00000 0.00000 0.00000 2.02522 D1 0.01793 0.00000 0.00002 -0.00021 -0.00020 0.01773 D2 -3.13380 0.00001 0.00000 0.00029 0.00029 -3.13351 D3 -3.12743 -0.00001 0.00001 -0.00050 -0.00049 -3.12792 D4 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D5 1.10700 0.00000 0.00006 0.00018 0.00023 1.10723 D6 -0.93652 0.00000 0.00006 0.00017 0.00023 -0.93629 D7 -3.05458 0.00000 0.00005 0.00016 0.00021 -3.05436 D8 -3.13269 0.00000 0.00006 0.00022 0.00028 -3.13241 D9 1.10697 0.00000 0.00006 0.00022 0.00028 1.10726 D10 -1.01109 0.00000 0.00006 0.00021 0.00027 -1.01082 D11 -1.01109 0.00000 0.00005 0.00023 0.00029 -1.01081 D12 -3.05462 0.00000 0.00006 0.00023 0.00029 -3.05433 D13 1.11051 0.00000 0.00005 0.00022 0.00027 1.11078 D14 -0.20362 0.00001 0.00005 0.00169 0.00174 -0.20187 D15 2.94779 0.00000 0.00007 0.00120 0.00127 2.94906 D16 -2.26952 0.00001 0.00006 0.00172 0.00178 -2.26774 D17 0.88189 0.00000 0.00007 0.00123 0.00131 0.88320 D18 1.90766 0.00001 0.00006 0.00174 0.00180 1.90947 D19 -1.22411 0.00000 0.00008 0.00125 0.00133 -1.22279 D20 -1.22337 0.00000 0.00000 0.00015 0.00015 -1.22322 D21 1.90882 0.00000 -0.00001 -0.00005 -0.00006 1.90876 D22 0.88260 0.00000 -0.00001 0.00016 0.00015 0.88275 D23 -2.26840 0.00000 -0.00001 -0.00005 -0.00007 -2.26846 D24 2.94849 0.00000 -0.00001 0.00016 0.00014 2.94864 D25 -0.20250 0.00000 -0.00001 -0.00005 -0.00007 -0.20257 D26 0.01781 -0.00001 0.00003 -0.00001 0.00002 0.01783 D27 -3.12802 0.00001 -0.00001 0.00045 0.00044 -3.12759 D28 -3.13350 -0.00001 0.00003 -0.00022 -0.00019 -3.13369 D29 0.00386 0.00001 -0.00001 0.00023 0.00022 0.00408 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004094 0.001800 NO RMS Displacement 0.000938 0.001200 YES Predicted change in Energy=-3.224243D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759751 0.035389 -0.068529 2 1 0 -3.209112 0.971076 0.210243 3 1 0 -3.384035 -0.834185 0.011277 4 6 0 -0.581253 1.141793 -0.607047 5 1 0 -1.145923 2.060923 -0.494118 6 1 0 -0.120612 1.150854 -1.589602 7 6 0 0.548233 1.113609 0.461760 8 1 0 0.087512 1.095086 1.444143 9 1 0 1.127686 2.026955 0.381494 10 6 0 1.462216 -0.077425 0.301128 11 1 0 1.036904 -1.035141 0.544005 12 6 0 2.708455 -0.008077 -0.117226 13 1 0 3.172783 0.929506 -0.363175 14 1 0 3.318530 -0.884264 -0.228418 15 6 0 -1.514431 -0.039261 -0.488715 16 1 0 -1.104459 -0.994516 -0.765302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074779 0.000000 3 H 1.073433 1.824597 0.000000 4 C 2.501996 2.757308 3.484595 0.000000 5 H 2.624568 2.437343 3.694079 1.084622 0.000000 6 H 3.243914 3.579189 4.141633 1.085213 1.754872 7 C 3.519449 3.768450 4.411300 1.555275 2.163625 8 H 3.393824 3.522161 4.222183 2.157964 2.492200 9 H 4.391016 4.466768 5.355260 2.163607 2.436626 10 C 4.239620 4.788415 4.913537 2.546967 3.465161 11 H 3.991969 4.707967 4.457453 2.946590 3.927855 12 C 5.468596 6.006961 6.149586 3.519134 4.390791 13 H 6.006765 6.407739 6.800198 3.767934 4.466372 14 H 6.149539 6.800354 6.707037 4.410960 5.355004 15 C 1.316416 2.093147 2.092204 1.509872 2.132276 16 H 2.070311 3.040527 2.413555 2.205132 3.067731 6 7 8 9 10 6 H 0.000000 7 C 2.157969 0.000000 8 H 3.041387 1.085211 0.000000 9 H 2.492192 1.084624 1.754869 0.000000 10 C 2.754791 1.509877 2.138008 2.132320 0.000000 11 H 3.266603 2.205150 2.499892 3.067749 1.075685 12 C 3.393322 2.501992 3.244100 2.624674 1.316412 13 H 3.521302 2.757295 3.579485 2.437488 2.093143 14 H 4.221637 3.484592 4.141830 3.694183 2.092202 15 C 2.138003 2.546978 2.754797 3.465154 3.079892 16 H 2.500008 2.946399 3.266326 3.927710 2.926799 11 12 13 14 15 11 H 0.000000 12 C 2.070307 0.000000 13 H 3.040525 1.074781 0.000000 14 H 2.413549 1.073432 1.824599 0.000000 15 C 2.927046 4.239310 4.787927 4.913176 0.000000 16 H 2.510254 3.991414 4.707268 4.456819 1.075682 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727261 -0.366433 0.197072 2 1 0 -3.166694 0.570442 0.487439 3 1 0 -3.337209 -1.239457 0.331422 4 6 0 -0.597468 0.747716 -0.497651 5 1 0 -1.162311 1.664126 -0.365171 6 1 0 -0.199992 0.742858 -1.507442 7 6 0 0.597563 0.747871 0.497729 8 1 0 0.200084 0.743265 1.507517 9 1 0 1.162339 1.664289 0.365000 10 6 0 1.510493 -0.438420 0.300235 11 1 0 1.110235 -1.395029 0.586224 12 6 0 2.727087 -0.366512 -0.197428 13 1 0 3.166272 0.570231 -0.488604 14 1 0 3.336956 -1.239588 -0.331801 15 6 0 -1.510373 -0.438536 -0.299854 16 1 0 -1.109930 -1.395255 -0.585203 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9323604 1.6567214 1.5530370 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4724829888 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691530346 A.U. after 13 cycles Convg = 0.5660D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002572 -0.000000037 -0.000015108 2 1 0.000002455 -0.000001020 0.000006727 3 1 0.000002234 0.000000037 0.000004393 4 6 -0.000003119 -0.000004723 0.000002121 5 1 0.000004714 -0.000000894 0.000005520 6 1 -0.000000738 -0.000000144 -0.000004454 7 6 0.000000177 -0.000001671 0.000007568 8 1 0.000000804 0.000002323 0.000005862 9 1 -0.000000349 -0.000005548 -0.000005224 10 6 -0.000004283 0.000004039 -0.000009677 11 1 0.000001366 0.000003410 -0.000001125 12 6 0.000002952 0.000000154 0.000000950 13 1 -0.000000542 -0.000001162 -0.000000999 14 1 0.000001435 0.000001087 0.000005186 15 6 -0.000004692 0.000004907 -0.000008570 16 1 0.000000158 -0.000000756 0.000006830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015108 RMS 0.000004408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011514 RMS 0.000003492 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 Trust test= 9.11D-01 RLast= 3.99D-03 DXMaxT set to 8.91D-01 Eigenvalues --- 0.00167 0.00248 0.00466 0.01792 0.01912 Eigenvalues --- 0.03232 0.03416 0.03886 0.04096 0.04488 Eigenvalues --- 0.05083 0.05445 0.05517 0.09273 0.09541 Eigenvalues --- 0.12954 0.13693 0.15914 0.15984 0.15999 Eigenvalues --- 0.16002 0.16005 0.16168 0.21608 0.21994 Eigenvalues --- 0.22680 0.24465 0.30613 0.30821 0.32606 Eigenvalues --- 0.35101 0.35217 0.35229 0.35764 0.36395 Eigenvalues --- 0.36745 0.36806 0.36862 0.37015 0.37191 Eigenvalues --- 0.63080 0.642051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.35130767D-08. Quartic linear search produced a step of -0.08190. Iteration 1 RMS(Cart)= 0.00030262 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03104 0.00000 0.00000 -0.00001 0.00000 2.03103 R2 2.02849 0.00000 0.00000 0.00000 0.00000 2.02850 R3 2.48767 0.00000 0.00000 0.00000 0.00000 2.48766 R4 2.04964 0.00000 0.00000 0.00000 0.00000 2.04963 R5 2.05076 0.00000 0.00000 0.00001 0.00001 2.05076 R6 2.93904 0.00000 0.00000 0.00001 0.00001 2.93906 R7 2.85324 0.00000 0.00000 -0.00001 -0.00001 2.85324 R8 2.05075 0.00000 0.00000 0.00001 0.00001 2.05076 R9 2.04964 0.00000 0.00000 -0.00001 -0.00001 2.04963 R10 2.85325 0.00000 0.00000 -0.00001 -0.00001 2.85324 R11 2.03275 0.00000 0.00000 -0.00001 -0.00001 2.03274 R12 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R13 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 A1 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 A2 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A3 2.12699 0.00000 0.00000 0.00000 0.00000 2.12700 A4 1.88407 0.00000 0.00000 0.00000 0.00000 1.88408 A5 1.89852 -0.00001 -0.00001 -0.00003 -0.00004 1.89849 A6 1.91022 0.00000 0.00001 -0.00003 -0.00002 1.91020 A7 1.89030 0.00000 0.00000 0.00001 0.00002 1.89031 A8 1.91754 0.00000 0.00000 0.00000 0.00000 1.91754 A9 1.96147 0.00001 0.00000 0.00004 0.00004 1.96151 A10 1.89029 0.00000 0.00000 0.00003 0.00003 1.89033 A11 1.89850 0.00000 0.00000 -0.00003 -0.00003 1.89847 A12 1.96145 0.00001 0.00000 0.00003 0.00003 1.96148 A13 1.88407 0.00000 0.00000 0.00000 0.00000 1.88407 A14 1.91754 0.00000 0.00000 0.00002 0.00002 1.91756 A15 1.91027 -0.00001 0.00000 -0.00005 -0.00005 1.91022 A16 2.02523 0.00000 0.00000 0.00001 0.00001 2.02524 A17 2.17162 0.00000 0.00000 0.00001 0.00001 2.17163 A18 2.08629 0.00000 0.00000 -0.00002 -0.00001 2.08628 A19 2.12665 0.00000 0.00000 0.00000 0.00000 2.12665 A20 2.12700 0.00000 0.00000 0.00000 0.00000 2.12699 A21 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 A22 2.17163 0.00000 0.00000 0.00000 0.00000 2.17163 A23 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08629 A24 2.02522 0.00000 0.00000 0.00001 0.00001 2.02523 D1 0.01773 0.00000 0.00002 -0.00014 -0.00012 0.01761 D2 -3.13351 -0.00001 -0.00002 -0.00017 -0.00019 -3.13370 D3 -3.12792 0.00001 0.00004 0.00007 0.00011 -3.12781 D4 0.00403 0.00000 0.00000 0.00004 0.00004 0.00407 D5 1.10723 0.00000 -0.00002 0.00013 0.00011 1.10735 D6 -0.93629 0.00000 -0.00002 0.00013 0.00011 -0.93618 D7 -3.05436 0.00000 -0.00002 0.00020 0.00018 -3.05418 D8 -3.13241 0.00000 -0.00002 0.00013 0.00010 -3.13230 D9 1.10726 0.00000 -0.00002 0.00013 0.00010 1.10736 D10 -1.01082 0.00000 -0.00002 0.00019 0.00017 -1.01065 D11 -1.01081 0.00000 -0.00002 0.00017 0.00014 -1.01067 D12 -3.05433 0.00000 -0.00002 0.00017 0.00014 -3.05419 D13 1.11078 0.00000 -0.00002 0.00023 0.00021 1.11099 D14 -0.20187 0.00000 -0.00014 0.00052 0.00037 -0.20150 D15 2.94906 0.00000 -0.00010 0.00055 0.00044 2.94950 D16 -2.26774 0.00000 -0.00015 0.00053 0.00038 -2.26735 D17 0.88320 0.00000 -0.00011 0.00056 0.00045 0.88365 D18 1.90947 0.00000 -0.00015 0.00048 0.00034 1.90980 D19 -1.22279 0.00000 -0.00011 0.00052 0.00041 -1.22238 D20 -1.22322 0.00000 -0.00001 0.00020 0.00019 -1.22303 D21 1.90876 0.00000 0.00000 0.00036 0.00037 1.90913 D22 0.88275 0.00000 -0.00001 0.00027 0.00026 0.88301 D23 -2.26846 0.00001 0.00001 0.00044 0.00044 -2.26802 D24 2.94864 0.00000 -0.00001 0.00025 0.00024 2.94888 D25 -0.20257 0.00000 0.00001 0.00042 0.00042 -0.20215 D26 0.01783 0.00000 0.00000 -0.00013 -0.00013 0.01770 D27 -3.12759 -0.00001 -0.00004 -0.00013 -0.00016 -3.12775 D28 -3.13369 0.00000 0.00002 0.00004 0.00006 -3.13363 D29 0.00408 0.00000 -0.00002 0.00004 0.00002 0.00410 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000952 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-6.991845D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0846 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0852 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5553 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5099 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0852 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0846 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5099 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0757 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0748 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0757 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2834 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.8484 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.8678 -DE/DX = 0.0 ! ! A4 A(5,4,6) 107.9495 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.7773 -DE/DX = 0.0 ! ! A6 A(5,4,15) 109.4475 -DE/DX = 0.0 ! ! A7 A(6,4,7) 108.3061 -DE/DX = 0.0 ! ! A8 A(6,4,15) 109.8667 -DE/DX = 0.0 ! ! A9 A(7,4,15) 112.3841 -DE/DX = 0.0 ! ! A10 A(4,7,8) 108.3059 -DE/DX = 0.0 ! ! A11 A(4,7,9) 108.7758 -DE/DX = 0.0 ! ! A12 A(4,7,10) 112.383 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.9493 -DE/DX = 0.0 ! ! A14 A(8,7,10) 109.8669 -DE/DX = 0.0 ! ! A15 A(9,7,10) 109.4505 -DE/DX = 0.0 ! ! A16 A(7,10,11) 116.0372 -DE/DX = 0.0 ! ! A17 A(7,10,12) 124.4247 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.5359 -DE/DX = 0.0 ! ! A19 A(10,12,13) 121.8482 -DE/DX = 0.0 ! ! A20 A(10,12,14) 121.868 -DE/DX = 0.0 ! ! A21 A(13,12,14) 116.2835 -DE/DX = 0.0 ! ! A22 A(1,15,4) 124.4252 -DE/DX = 0.0 ! ! A23 A(1,15,16) 119.5363 -DE/DX = 0.0 ! ! A24 A(4,15,16) 116.0364 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) 1.0161 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) -179.5367 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) -179.2164 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) 0.2309 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) 63.4399 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) -53.6454 -DE/DX = 0.0 ! ! D7 D(5,4,7,10) -175.0022 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) -179.4737 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) 63.4411 -DE/DX = 0.0 ! ! D10 D(6,4,7,10) -57.9158 -DE/DX = 0.0 ! ! D11 D(15,4,7,8) -57.915 -DE/DX = 0.0 ! ! D12 D(15,4,7,9) -175.0003 -DE/DX = 0.0 ! ! D13 D(15,4,7,10) 63.6429 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) -11.5665 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) 168.9687 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) -129.9318 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) 50.6034 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) 109.4044 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) -70.0604 -DE/DX = 0.0 ! ! D20 D(4,7,10,11) -70.0852 -DE/DX = 0.0 ! ! D21 D(4,7,10,12) 109.3639 -DE/DX = 0.0 ! ! D22 D(8,7,10,11) 50.5777 -DE/DX = 0.0 ! ! D23 D(8,7,10,12) -129.9732 -DE/DX = 0.0 ! ! D24 D(9,7,10,11) 168.9446 -DE/DX = 0.0 ! ! D25 D(9,7,10,12) -11.6063 -DE/DX = 0.0 ! ! D26 D(7,10,12,13) 1.0217 -DE/DX = 0.0 ! ! D27 D(7,10,12,14) -179.1975 -DE/DX = 0.0 ! ! D28 D(11,10,12,13) -179.5472 -DE/DX = 0.0 ! ! D29 D(11,10,12,14) 0.2336 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759751 0.035389 -0.068529 2 1 0 -3.209112 0.971076 0.210243 3 1 0 -3.384035 -0.834185 0.011277 4 6 0 -0.581253 1.141793 -0.607047 5 1 0 -1.145923 2.060923 -0.494118 6 1 0 -0.120612 1.150854 -1.589602 7 6 0 0.548233 1.113609 0.461760 8 1 0 0.087512 1.095086 1.444143 9 1 0 1.127686 2.026955 0.381494 10 6 0 1.462216 -0.077425 0.301128 11 1 0 1.036904 -1.035141 0.544005 12 6 0 2.708455 -0.008077 -0.117226 13 1 0 3.172783 0.929506 -0.363175 14 1 0 3.318530 -0.884264 -0.228418 15 6 0 -1.514431 -0.039261 -0.488715 16 1 0 -1.104459 -0.994516 -0.765302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074779 0.000000 3 H 1.073433 1.824597 0.000000 4 C 2.501996 2.757308 3.484595 0.000000 5 H 2.624568 2.437343 3.694079 1.084622 0.000000 6 H 3.243914 3.579189 4.141633 1.085213 1.754872 7 C 3.519449 3.768450 4.411300 1.555275 2.163625 8 H 3.393824 3.522161 4.222183 2.157964 2.492200 9 H 4.391016 4.466768 5.355260 2.163607 2.436626 10 C 4.239620 4.788415 4.913537 2.546967 3.465161 11 H 3.991969 4.707967 4.457453 2.946590 3.927855 12 C 5.468596 6.006961 6.149586 3.519134 4.390791 13 H 6.006765 6.407739 6.800198 3.767934 4.466372 14 H 6.149539 6.800354 6.707037 4.410960 5.355004 15 C 1.316416 2.093147 2.092204 1.509872 2.132276 16 H 2.070311 3.040527 2.413555 2.205132 3.067731 6 7 8 9 10 6 H 0.000000 7 C 2.157969 0.000000 8 H 3.041387 1.085211 0.000000 9 H 2.492192 1.084624 1.754869 0.000000 10 C 2.754791 1.509877 2.138008 2.132320 0.000000 11 H 3.266603 2.205150 2.499892 3.067749 1.075685 12 C 3.393322 2.501992 3.244100 2.624674 1.316412 13 H 3.521302 2.757295 3.579485 2.437488 2.093143 14 H 4.221637 3.484592 4.141830 3.694183 2.092202 15 C 2.138003 2.546978 2.754797 3.465154 3.079892 16 H 2.500008 2.946399 3.266326 3.927710 2.926799 11 12 13 14 15 11 H 0.000000 12 C 2.070307 0.000000 13 H 3.040525 1.074781 0.000000 14 H 2.413549 1.073432 1.824599 0.000000 15 C 2.927046 4.239310 4.787927 4.913176 0.000000 16 H 2.510254 3.991414 4.707268 4.456819 1.075682 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727261 -0.366433 0.197072 2 1 0 -3.166694 0.570442 0.487439 3 1 0 -3.337209 -1.239457 0.331422 4 6 0 -0.597468 0.747716 -0.497651 5 1 0 -1.162311 1.664126 -0.365171 6 1 0 -0.199992 0.742858 -1.507442 7 6 0 0.597563 0.747871 0.497729 8 1 0 0.200084 0.743265 1.507517 9 1 0 1.162339 1.664289 0.365000 10 6 0 1.510493 -0.438420 0.300235 11 1 0 1.110235 -1.395029 0.586224 12 6 0 2.727087 -0.366512 -0.197428 13 1 0 3.166272 0.570231 -0.488604 14 1 0 3.336956 -1.239588 -0.331801 15 6 0 -1.510373 -0.438536 -0.299854 16 1 0 -1.109930 -1.395255 -0.585203 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9323604 1.6567214 1.5530370 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16801 -11.16785 -11.15785 Alpha occ. eigenvalues -- -11.15785 -1.09951 -1.05162 -0.97617 -0.86652 Alpha occ. eigenvalues -- -0.77537 -0.73715 -0.65880 -0.64042 -0.61205 Alpha occ. eigenvalues -- -0.56498 -0.55839 -0.53465 -0.50900 -0.47433 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18514 0.18927 0.28325 0.29463 0.31106 Alpha virt. eigenvalues -- 0.32001 0.33534 0.34625 0.36230 0.37542 Alpha virt. eigenvalues -- 0.38047 0.39770 0.45089 0.49784 0.52811 Alpha virt. eigenvalues -- 0.58399 0.61655 0.85089 0.89113 0.94305 Alpha virt. eigenvalues -- 0.94646 0.98750 1.01039 1.02236 1.03412 Alpha virt. eigenvalues -- 1.09212 1.09383 1.11377 1.11963 1.13218 Alpha virt. eigenvalues -- 1.19800 1.20951 1.28297 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34870 1.37782 1.39429 1.41406 1.43200 Alpha virt. eigenvalues -- 1.43669 1.45672 1.63145 1.64857 1.67799 Alpha virt. eigenvalues -- 1.72745 1.76913 1.99120 2.09019 2.35760 Alpha virt. eigenvalues -- 2.49761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196575 0.399741 0.396484 -0.081037 0.001128 0.001478 2 H 0.399741 0.469889 -0.021693 -0.001878 0.002309 0.000056 3 H 0.396484 -0.021693 0.466162 0.002588 0.000060 -0.000060 4 C -0.081037 -0.001878 0.002588 5.452930 0.391609 0.382231 5 H 0.001128 0.002309 0.000060 0.391609 0.496404 -0.022053 6 H 0.001478 0.000056 -0.000060 0.382231 -0.022053 0.503030 7 C 0.000615 0.000052 -0.000067 0.249696 -0.039384 -0.048031 8 H 0.001360 0.000085 -0.000012 -0.048029 -0.000592 0.003402 9 H -0.000035 -0.000002 0.000001 -0.039387 -0.002236 -0.000592 10 C 0.000114 0.000000 0.000002 -0.089739 0.003777 -0.000137 11 H 0.000110 0.000000 -0.000002 -0.000596 -0.000032 0.000241 12 C 0.000000 0.000000 0.000000 0.000613 -0.000035 0.001363 13 H 0.000000 0.000000 0.000000 0.000052 -0.000002 0.000085 14 H 0.000000 0.000000 0.000000 -0.000067 0.000001 -0.000012 15 C 0.541301 -0.054866 -0.051307 0.269575 -0.050731 -0.046024 16 H -0.041778 0.002279 -0.001997 -0.038320 0.002159 -0.000703 7 8 9 10 11 12 1 C 0.000615 0.001360 -0.000035 0.000114 0.000110 0.000000 2 H 0.000052 0.000085 -0.000002 0.000000 0.000000 0.000000 3 H -0.000067 -0.000012 0.000001 0.000002 -0.000002 0.000000 4 C 0.249696 -0.048029 -0.039387 -0.089739 -0.000596 0.000613 5 H -0.039384 -0.000592 -0.002236 0.003777 -0.000032 -0.000035 6 H -0.048031 0.003402 -0.000592 -0.000137 0.000241 0.001363 7 C 5.452929 0.382231 0.391610 0.269584 -0.038317 -0.081046 8 H 0.382231 0.503031 -0.022054 -0.046021 -0.000705 0.001481 9 H 0.391610 -0.022054 0.496394 -0.050721 0.002159 0.001126 10 C 0.269584 -0.046021 -0.050721 5.292950 0.398322 0.541283 11 H -0.038317 -0.000705 0.002159 0.398322 0.454044 -0.041781 12 C -0.081046 0.001481 0.001126 0.541283 -0.041781 5.196593 13 H -0.001878 0.000056 0.002308 -0.054867 0.002279 0.399742 14 H 0.002588 -0.000060 0.000060 -0.051305 -0.001997 0.396484 15 C -0.089732 -0.000136 0.003776 0.000229 0.001726 0.000114 16 H -0.000599 0.000241 -0.000032 0.001729 0.000274 0.000111 13 14 15 16 1 C 0.000000 0.000000 0.541301 -0.041778 2 H 0.000000 0.000000 -0.054866 0.002279 3 H 0.000000 0.000000 -0.051307 -0.001997 4 C 0.000052 -0.000067 0.269575 -0.038320 5 H -0.000002 0.000001 -0.050731 0.002159 6 H 0.000085 -0.000012 -0.046024 -0.000703 7 C -0.001878 0.002588 -0.089732 -0.000599 8 H 0.000056 -0.000060 -0.000136 0.000241 9 H 0.002308 0.000060 0.003776 -0.000032 10 C -0.054867 -0.051305 0.000229 0.001729 11 H 0.002279 -0.001997 0.001726 0.000274 12 C 0.399742 0.396484 0.000114 0.000111 13 H 0.469889 -0.021692 0.000000 0.000000 14 H -0.021692 0.466160 0.000002 -0.000002 15 C 0.000000 0.000002 5.292941 0.398317 16 H 0.000000 -0.000002 0.398317 0.454043 Mulliken atomic charges: 1 1 C -0.416056 2 H 0.204027 3 H 0.209841 4 C -0.450243 5 H 0.217619 6 H 0.225726 7 C -0.450251 8 H 0.225721 9 H 0.217624 10 C -0.215199 11 H 0.224275 12 C -0.416047 13 H 0.204027 14 H 0.209842 15 C -0.215184 16 H 0.224279 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002189 2 H 0.000000 3 H 0.000000 4 C -0.006898 5 H 0.000000 6 H 0.000000 7 C -0.006905 8 H 0.000000 9 H 0.000000 10 C 0.009076 11 H 0.000000 12 C -0.002179 13 H 0.000000 14 H 0.000000 15 C 0.009094 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 815.7358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1281 Z= -0.0003 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8401 YY= -36.5662 ZZ= -41.5229 XY= -0.0008 XZ= -2.1800 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1363 YY= 2.4102 ZZ= -2.5465 XY= -0.0008 XZ= -2.1800 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0106 YYY= -1.6801 ZZZ= -0.0002 XYY= -0.0001 XXY= -0.4914 XXZ= -0.0074 XZZ= 0.0040 YZZ= 1.2936 YYZ= 0.0005 XYZ= -0.7507 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.2100 YYYY= -147.3285 ZZZZ= -92.4008 XXXY= -0.0088 XXXZ= -35.2221 YYYX= -0.0017 YYYZ= -0.0028 ZZZX= -2.2417 ZZZY= -0.0015 XXYY= -156.3405 XXZZ= -180.3730 YYZZ= -42.7093 XXYZ= -0.0040 YYXZ= -1.9355 ZZXY= -0.0008 N-N= 2.164724829888D+02 E-N=-9.711320944069D+02 KE= 2.312815197846D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|24-Mar-2011|0||# opt rhf/3-21 g geom=connectivity||react gauche_optimisationgauche4||0,1|C,-2.759750 8555,0.0353890526,-0.0685289802|H,-3.2091117053,0.9710764443,0.2102429 782|H,-3.3840353734,-0.8341845774,0.0112774696|C,-0.5812527886,1.14179 30641,-0.6070465144|H,-1.1459230874,2.0609234237,-0.4941183663|H,-0.12 06117368,1.1508537108,-1.5896022|C,0.5482332805,1.1136088459,0.4617604 507|H,0.0875122729,1.0950859008,1.4441430006|H,1.1276857529,2.02695532 52,0.3814936691|C,1.4622160103,-0.0774253772,0.3011275683|H,1.03690395 76,-1.0351406541,0.5440053114|C,2.7084553915,-0.0080772896,-0.11722632 03|H,3.1727830832,0.9295059851,-0.3631751356|H,3.3185300256,-0.8842637 595,-0.2284175893|C,-1.5144310083,-0.0392607617,-0.4887149238|H,-1.104 4592092,-0.9945164631,-0.7653023379||Version=IA32W-G03RevE.01|State=1- A|HF=-231.6915303|RMSD=5.660e-009|RMSF=4.408e-006|Thermal=0.|Dipole=0. 0003799,0.0503715,0.0007836|PG=C01 [X(C6H10)]||@ THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 24 18:06:40 2011.